 |
| Ligand Name:
COCAINE |
| HET ID: COC |
PubChem:
446220
|
| DrugBank: DB00907 |
ChEMBL: CHEMBL370805 |
| Canonical SMILES: COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1 |
| Standard InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 |
| Molecular Formula: C17H21NO4 |
Mol. Weight: 303.35294 |
Heavy Atoms: 22 |
| Charge: 0 |
Is Chiral: True |
logP: 1.8056 |
| HBD: 0 |
HBA: 5 |
TPSA: 55.84 |
| #Bonds: 28 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.5294118 |
| Stereocomplexity: 0.23529412 |
Ligand Type: Small Molecule |