Ligand |
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| Ligand Name: GEMCITABINE | ||
| HET ID: GEO | PubChem: 60750 | |
| DrugBank: DB00441 | ChEMBL: CHEMBL888 | |
| Canonical SMILES: OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N | ||
| Standard InChI: InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1 | ||
| Molecular Formula: C9H11F2N3O4 | Mol. Weight: 263.19815 | Heavy Atoms: 18 |
| Charge: 0 | Is Chiral: True | logP: -0.7074 |
| HBD: 3 | HBA: 7 | TPSA: 110.6 |
| #Bonds: 22 | #Rotatable Bonds: 2 | Shape Complexity: 0.5555556 |
| Stereocomplexity: 0.33333334 | Ligand Type: Small Molecule | |
Binding Affinity |
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