Ligand |
||
 | ||
| Ligand Name: 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID | ||
| HET ID: RBE | PubChem: 114718, 5289268 | |
| DrugBank: - | ChEMBL: CHEMBL1235624 | |
| Canonical SMILES: O=C(c1ccccc1)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)[O-])[NH2+]2 | ||
| Standard InChI: InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1 | ||
| Molecular Formula: C15H17NO4 | Mol. Weight: 275.29977 | Heavy Atoms: 20 |
| Charge: 0 | Is Chiral: True | logP: 0.6454 |
| HBD: 1 | HBA: 4 | TPSA: 83.04 |
| #Bonds: 28 | #Rotatable Bonds: 4 | Shape Complexity: 0.46666667 |
| Stereocomplexity: 0.26666668 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |