Drug ID:   | NPD8213 |
Drug Name:   | Dimethylcarbate |
Molecular Formula:   | C3H7NO2 |
Canonical SMILES:   | CN(C(=O)O)C |
Standard InCHI:   | InChI=1S/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6) |
Standard InCHIKey:   | DWLVWMUCHSLGSU-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | ChEMBL |
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 |
---|---|---|
Remote Similarity | 0.6818 | NPC66757 |
Molecular Weight   | 89.05 |
ALogP   | -0.0281 |
MLogP   | 1.46 |
XLogP   | -0.298 |
HDA   | 3 |
HBD   | 1 |
Rotatable Bonds   | 4 |
TPSA   | 40.54 |
RO5 Violation   | 0 |