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| SMILES: | O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C19H26N2O5/c1-19(2,3)26-18(25)21-11-7-10-15(21)16(22)20-14(17(23)24)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,22)(H,23,24)/p-1/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.7153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.418 g/mol | logS: -3.52618 | SlogP: 0.86327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12445 | Sterimol/B1: 3.58657 | Sterimol/B2: 3.88296 | Sterimol/B3: 3.92649 | |||
| Sterimol/B4: 8.30819 | Sterimol/L: 14.9702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.775 | Positive charged surface: 386.475 | Negative charged surface: 212.3 | Volume: 351.25 | |||
| Hydrophobic surface: 446.234 | Hydrophilic surface: 152.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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