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| SMILES: | O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NCCCC(=O)[O-] |
| InChI: | InChI=1/C21H22N2O5/c1-28-17-11-9-16(10-12-17)20(26)23-18(14-15-6-3-2-4-7-15)21(27)22-13-5-8-19(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b18-14- |
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Potential Energy Epot(MMFF94)=71.532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.408 g/mol | logS: -4.43321 | SlogP: 1.1124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.051456 | Sterimol/B1: 3.59915 | Sterimol/B2: 3.90836 | Sterimol/B3: 4.39195 | |||
| Sterimol/B4: 8.46008 | Sterimol/L: 20.3097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.778 | Positive charged surface: 417.156 | Negative charged surface: 274.622 | Volume: 365.125 | |||
| Hydrophobic surface: 512.234 | Hydrophilic surface: 179.544 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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