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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=68.6448 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: 0.0569996 | Sterimol/B1: 1.969 | Sterimol/B2: 4.31343 | Sterimol/B3: 5.67491 | |||
| Sterimol/B4: 5.84751 | Sterimol/L: 19.8143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.505 | Positive charged surface: 427.005 | Negative charged surface: 227.5 | Volume: 364.5 | |||
| Hydrophobic surface: 599.709 | Hydrophilic surface: 54.796 | |||||
| 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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