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| SMILES: | Clc1ccc(cc1)COCC(O)C[NH+](C)C1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H26ClNO2/c1-23(21-8-4-6-17-5-2-3-7-20(17)21)13-19(24)15-25-14-16-9-11-18(22)12-10-16/h2-3,5,7,9-12,19,21,24H,4,6,8,13-15H2,1H3/p+1/t19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.1693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.905 g/mol | logS: -4.57509 | SlogP: 3.17167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694482 | Sterimol/B1: 2.05956 | Sterimol/B2: 2.70471 | Sterimol/B3: 4.71397 | |||
| Sterimol/B4: 9.01526 | Sterimol/L: 18.7286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.939 | Positive charged surface: 429.402 | Negative charged surface: 223.537 | Volume: 365.25 | |||
| Hydrophobic surface: 599.795 | Hydrophilic surface: 53.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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