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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C19H26N2O5/c1-3-13(2)16(17(22)21-11-7-10-15(21)18(23)24)20-19(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,20,25)(H,23,24)/p-1/t13-,15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.2585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.418 g/mol | logS: -3.72905 | SlogP: 1.3348 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132448 | Sterimol/B1: 2.85724 | Sterimol/B2: 3.169 | Sterimol/B3: 6.05485 | |||
| Sterimol/B4: 6.61985 | Sterimol/L: 17.1647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.949 | Positive charged surface: 392.458 | Negative charged surface: 235.491 | Volume: 353.25 | |||
| Hydrophobic surface: 458.905 | Hydrophilic surface: 169.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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