Drug ID:   | NPD956 |
Drug Name:   | |
Molecular Formula:   | C13H11NO5 |
Canonical SMILES:   | CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2 |
Standard InCHI:   | InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) |
Standard InCHIKey:   | KYGZCKSPAKDVKC-UHFFFAOYSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
Similarity Level | Similarity Score | Natural Product ID |
---|---|---|
Intermediate Similarity | 0.8324 | NPC5167 |
Intermediate Similarity | 0.8128 | NPC85613 |
Intermediate Similarity | 0.809 | NPC268077 |
Intermediate Similarity | 0.8058 | NPC87560 |
Intermediate Similarity | 0.8058 | NPC195120 |
Intermediate Similarity | 0.803 | NPC295479 |
Intermediate Similarity | 0.803 | NPC220241 |
Intermediate Similarity | 0.795 | NPC207971 |
Intermediate Similarity | 0.7949 | NPC254957 |
Intermediate Similarity | 0.7895 | NPC118154 |
Intermediate Similarity | 0.7895 | NPC157983 |
Intermediate Similarity | 0.7879 | NPC71124 |
Intermediate Similarity | 0.7816 | NPC119722 |
Intermediate Similarity | 0.7799 | NPC182853 |
Intermediate Similarity | 0.7784 | NPC299582 |
Intermediate Similarity | 0.7751 | NPC126556 |
Intermediate Similarity | 0.775 | NPC5374 |
Intermediate Similarity | 0.7749 | NPC283810 |
Intermediate Similarity | 0.7734 | NPC475147 |
Intermediate Similarity | 0.7718 | NPC269449 |
Intermediate Similarity | 0.7653 | NPC148124 |
Intermediate Similarity | 0.7622 | NPC93653 |
Intermediate Similarity | 0.7606 | NPC99724 |
Intermediate Similarity | 0.7606 | NPC118189 |
Intermediate Similarity | 0.7585 | NPC475133 |
Intermediate Similarity | 0.7576 | NPC1820 |
Intermediate Similarity | 0.7547 | NPC134702 |
Intermediate Similarity | 0.7524 | NPC268223 |
Intermediate Similarity | 0.7524 | NPC114468 |
Intermediate Similarity | 0.7523 | NPC76478 |
Intermediate Similarity | 0.7523 | NPC128476 |
Intermediate Similarity | 0.7512 | NPC248903 |
Intermediate Similarity | 0.7512 | NPC41216 |
Intermediate Similarity | 0.7488 | NPC2905 |
Intermediate Similarity | 0.7488 | NPC148391 |
Intermediate Similarity | 0.7474 | NPC98416 |
Intermediate Similarity | 0.7465 | NPC26928 |
Intermediate Similarity | 0.745 | NPC206109 |
Intermediate Similarity | 0.745 | NPC114039 |
Intermediate Similarity | 0.7423 | NPC287152 |
Intermediate Similarity | 0.7419 | NPC19175 |
Intermediate Similarity | 0.7406 | NPC55470 |
Intermediate Similarity | 0.7393 | NPC470482 |
Intermediate Similarity | 0.7393 | NPC116178 |
Intermediate Similarity | 0.7393 | NPC470481 |
Intermediate Similarity | 0.7393 | NPC10732 |
Intermediate Similarity | 0.7363 | NPC226708 |
Intermediate Similarity | 0.7358 | NPC217903 |
Intermediate Similarity | 0.7358 | NPC321166 |
Intermediate Similarity | 0.7336 | NPC195636 |
Intermediate Similarity | 0.7321 | NPC198160 |
Intermediate Similarity | 0.732 | NPC303581 |
Intermediate Similarity | 0.732 | NPC67978 |
Intermediate Similarity | 0.7311 | NPC127996 |
Intermediate Similarity | 0.7308 | NPC163829 |
Intermediate Similarity | 0.7306 | NPC86469 |
Intermediate Similarity | 0.7286 | NPC330683 |
Intermediate Similarity | 0.7286 | NPC116007 |
Intermediate Similarity | 0.7286 | NPC329567 |
Intermediate Similarity | 0.7281 | NPC46259 |
Intermediate Similarity | 0.7281 | NPC7560 |
Intermediate Similarity | 0.7277 | NPC291173 |
Intermediate Similarity | 0.7273 | NPC158551 |
Intermediate Similarity | 0.7268 | NPC193906 |
Intermediate Similarity | 0.7268 | NPC23080 |
Intermediate Similarity | 0.7264 | NPC82541 |
Intermediate Similarity | 0.7255 | NPC33256 |
Intermediate Similarity | 0.7245 | NPC308267 |
Intermediate Similarity | 0.724 | NPC306669 |
Intermediate Similarity | 0.7238 | NPC212123 |
Intermediate Similarity | 0.7235 | NPC476069 |
Intermediate Similarity | 0.7233 | NPC207239 |
Intermediate Similarity | 0.7227 | NPC476436 |
Intermediate Similarity | 0.7225 | NPC87714 |
Intermediate Similarity | 0.7225 | NPC24954 |
Intermediate Similarity | 0.7206 | NPC469816 |
Intermediate Similarity | 0.7206 | NPC469815 |
Intermediate Similarity | 0.7204 | NPC207873 |
Intermediate Similarity | 0.7204 | NPC100573 |
Intermediate Similarity | 0.72 | NPC83511 |
Intermediate Similarity | 0.7195 | NPC13249 |
Intermediate Similarity | 0.7182 | NPC122886 |
Intermediate Similarity | 0.7151 | NPC470088 |
Intermediate Similarity | 0.7143 | NPC22476 |
Intermediate Similarity | 0.7136 | NPC27887 |
Intermediate Similarity | 0.7136 | NPC24228 |
Intermediate Similarity | 0.7129 | NPC15987 |
Intermediate Similarity | 0.7129 | NPC477186 |
Intermediate Similarity | 0.7123 | NPC329830 |
Intermediate Similarity | 0.712 | NPC469978 |
Intermediate Similarity | 0.7116 | NPC30749 |
Intermediate Similarity | 0.7115 | NPC127178 |
Intermediate Similarity | 0.7097 | NPC313327 |
Intermediate Similarity | 0.7097 | NPC144691 |
Intermediate Similarity | 0.7094 | NPC45389 |
Intermediate Similarity | 0.709 | NPC470708 |
Intermediate Similarity | 0.7087 | NPC125924 |
Intermediate Similarity | 0.7085 | NPC121400 |
Intermediate Similarity | 0.7083 | NPC204867 |
Intermediate Similarity | 0.7083 | NPC135006 |
Intermediate Similarity | 0.7075 | NPC308943 |
Intermediate Similarity | 0.7075 | NPC478075 |
Intermediate Similarity | 0.7072 | NPC285254 |
Intermediate Similarity | 0.707 | NPC305542 |
Intermediate Similarity | 0.7067 | NPC476429 |
Intermediate Similarity | 0.7059 | NPC203628 |
Intermediate Similarity | 0.7044 | NPC169387 |
Intermediate Similarity | 0.7044 | NPC477259 |
Intermediate Similarity | 0.7044 | NPC162694 |
Intermediate Similarity | 0.7042 | NPC90185 |
Intermediate Similarity | 0.704 | NPC470480 |
Intermediate Similarity | 0.7035 | NPC298320 |
Intermediate Similarity | 0.7028 | NPC80472 |
Intermediate Similarity | 0.7028 | NPC477161 |
Intermediate Similarity | 0.702 | NPC9475 |
Intermediate Similarity | 0.702 | NPC4669 |
Intermediate Similarity | 0.7019 | NPC17677 |
Intermediate Similarity | 0.7019 | NPC234933 |
Intermediate Similarity | 0.701 | NPC5630 |
Intermediate Similarity | 0.701 | NPC476569 |
Intermediate Similarity | 0.7005 | NPC477258 |
Intermediate Similarity | 0.7004 | NPC476220 |
Intermediate Similarity | 0.7004 | NPC160113 |
Intermediate Similarity | 0.7 | NPC318525 |
Intermediate Similarity | 0.7 | NPC10653 |
Remote Similarity | 0.6995 | NPC18306 |
Remote Similarity | 0.6991 | NPC159815 |
Remote Similarity | 0.699 | NPC94499 |
Remote Similarity | 0.699 | NPC471604 |
Remote Similarity | 0.6984 | NPC119669 |
Remote Similarity | 0.6968 | NPC469540 |
Remote Similarity | 0.6968 | NPC469539 |
Remote Similarity | 0.6962 | NPC303374 |
Remote Similarity | 0.696 | NPC172222 |
Remote Similarity | 0.6959 | NPC153631 |
Remote Similarity | 0.695 | NPC35680 |
Remote Similarity | 0.6946 | NPC262725 |
Remote Similarity | 0.6938 | NPC112937 |
Remote Similarity | 0.6938 | NPC100863 |
Remote Similarity | 0.6935 | NPC127082 |
Remote Similarity | 0.693 | NPC85661 |
Remote Similarity | 0.6927 | NPC166979 |
Remote Similarity | 0.6927 | NPC474059 |
Remote Similarity | 0.6927 | NPC298449 |
Remote Similarity | 0.6923 | NPC303214 |
Remote Similarity | 0.6919 | NPC232600 |
Remote Similarity | 0.6919 | NPC471489 |
Remote Similarity | 0.691 | NPC477393 |
Remote Similarity | 0.6898 | NPC474366 |
Remote Similarity | 0.6887 | NPC288759 |
Remote Similarity | 0.6884 | NPC46679 |
Remote Similarity | 0.6883 | NPC304837 |
Remote Similarity | 0.6883 | NPC476258 |
Remote Similarity | 0.6883 | NPC168922 |
Remote Similarity | 0.6878 | NPC288110 |
Remote Similarity | 0.6875 | NPC231924 |
Remote Similarity | 0.6866 | NPC218303 |
Remote Similarity | 0.686 | NPC63152 |
Remote Similarity | 0.6857 | NPC73020 |
Remote Similarity | 0.6857 | NPC46744 |
Remote Similarity | 0.6857 | NPC70290 |
Remote Similarity | 0.6857 | NPC124302 |
Remote Similarity | 0.6857 | NPC14622 |
Remote Similarity | 0.6857 | NPC215098 |
Remote Similarity | 0.6852 | NPC171882 |
Remote Similarity | 0.6852 | NPC121510 |
Remote Similarity | 0.6851 | NPC477396 |
Remote Similarity | 0.6851 | NPC1608 |
Remote Similarity | 0.6845 | NPC141440 |
Remote Similarity | 0.6842 | NPC170333 |
Remote Similarity | 0.684 | NPC151171 |
Remote Similarity | 0.6839 | NPC57512 |
Remote Similarity | 0.6837 | NPC222561 |
Remote Similarity | 0.6837 | NPC16249 |
Remote Similarity | 0.6835 | NPC91234 |
Remote Similarity | 0.6826 | NPC154922 |
Remote Similarity | 0.6814 | NPC473458 |
Remote Similarity | 0.6809 | NPC107123 |
Remote Similarity | 0.6808 | NPC286135 |
Remote Similarity | 0.6808 | NPC119818 |
Remote Similarity | 0.6808 | NPC202771 |
Remote Similarity | 0.6808 | NPC2173 |
Remote Similarity | 0.6808 | NPC328700 |
Remote Similarity | 0.6802 | NPC222046 |
Remote Similarity | 0.6802 | NPC35345 |
Remote Similarity | 0.68 | NPC115588 |
Remote Similarity | 0.6796 | NPC230098 |
Remote Similarity | 0.6792 | NPC226652 |
Remote Similarity | 0.6792 | NPC314100 |
Remote Similarity | 0.6792 | NPC120671 |
Remote Similarity | 0.6792 | NPC72788 |
Remote Similarity | 0.6784 | NPC246381 |
Remote Similarity | 0.6783 | NPC253675 |
Remote Similarity | 0.6782 | NPC287588 |
Remote Similarity | 0.678 | NPC475981 |
Remote Similarity | 0.678 | NPC474746 |
Remote Similarity | 0.6774 | NPC46990 |
Remote Similarity | 0.6774 | NPC908 |
Remote Similarity | 0.6774 | NPC138438 |
Remote Similarity | 0.6773 | NPC176113 |
Molecular Weight   | 261.06 |
ALogP   | -0.6892 |
MLogP   | 2.23 |
XLogP   | 1.945 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 76.07 |
RO5 Violation   | 0 |