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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(CC(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C18H26N2O5S/c1-13(2)11-16(18(22)23)19-17(21)14-7-6-10-20(12-14)26(24,25)15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H,19,21)(H,22,23)/p-1/t14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=34.1521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.473 g/mol | logS: -3.59558 | SlogP: 0.3681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.202582 | Sterimol/B1: 2.92332 | Sterimol/B2: 4.2927 | Sterimol/B3: 5.74858 | |||
| Sterimol/B4: 7.0119 | Sterimol/L: 13.8273 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.278 | Positive charged surface: 354.987 | Negative charged surface: 252.291 | Volume: 356.5 | |||
| Hydrophobic surface: 408.075 | Hydrophilic surface: 199.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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