Drug Information| Drug ID: | NPD1452 |
| Drug Name: | A-76895 |
| Molecular Formula: | C14H25NO3 |
| Canonical SMILES: | CCC/C(=CCC)/C(=O)OCC(=O)N(CC)CC |
| Standard InCHI: | InChI=1S/C14H25NO3/c1-5-9-12(10-6-2)14(17)18-11-13(16)15(7-3)8-4/h9H,5-8,10-11H2,1-4H3/b12-9+ |
| Standard InCHIKey: | HWTVKRGNERWMAR-FMIVXFBMSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD1452Similarity 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.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| TTD | DIB014798 |
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| Molecular Weight | 255.18 |
| ALogP | -0.3611 |
| MLogP | 2.56 |
| XLogP | 2.895 |
| HDA | 4 |
| HBD | 0 |
| Rotatable Bonds | 14 |
| TPSA | 46.61 |
| RO5 Violation | 0 |