Drug ID:   | NPD9385 |
Drug Name:   | |
Molecular Formula:   | C8H11NO4 |
Canonical SMILES:   | OC(=O)[C@H]1[C@H]2[C@@H]1[C@](CC2)(N)C(=O)O |
Standard InCHI:   | InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1 |
Standard InCHIKey:   | VTAARTQTOOYTES-RGDLXGNYSA-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 | 0.7308 | NPC188231 |
Intermediate Similarity | 0.7308 | NPC222327 |
Remote Similarity | 0.6351 | NPC155512 |
Remote Similarity | 0.5875 | NPC319279 |
Remote Similarity | 0.5854 | NPC302188 |
Remote Similarity | 0.5825 | NPC160066 |
Remote Similarity | 0.5773 | NPC69374 |
Remote Similarity | 0.5773 | NPC90476 |
Remote Similarity | 0.5769 | NPC183845 |
Remote Similarity | 0.5769 | NPC279661 |
Remote Similarity | 0.5747 | NPC15864 |
Remote Similarity | 0.5658 | NPC476469 |
Remote Similarity | 0.5632 | NPC474221 |
Remote Similarity | 0.5632 | NPC130459 |
Remote Similarity | 0.5632 | NPC478180 |
Molecular Weight   | 185.07 |
ALogP   | -1.4883 |
MLogP   | 1.79 |
XLogP   | -3.39 |
HDA   | 5 |
HBD   | 3 |
Rotatable Bonds   | 5 |
TPSA   | 100.62 |
RO5 Violation   | 0 |