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| SMILES: | Clc1cc(Cl)ccc1C(=O)NC(C(=O)[O-])C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C19H21Cl2NO3/c20-13-1-2-14(15(21)6-13)17(23)22-16(18(24)25)19-7-10-3-11(8-19)5-12(4-10)9-19/h1-2,6,10-12,16H,3-5,7-9H2,(H,22,23)(H,24,25)/p-1/t10-,11+,12-,16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.279 g/mol | logS: -6.9736 | SlogP: 3.0581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145396 | Sterimol/B1: 2.72456 | Sterimol/B2: 3.60322 | Sterimol/B3: 4.49455 | |||
| Sterimol/B4: 7.1588 | Sterimol/L: 15.3967 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.866 | Positive charged surface: 284.262 | Negative charged surface: 281.604 | Volume: 333.25 | |||
| Hydrophobic surface: 469.392 | Hydrophilic surface: 96.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
