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| SMILES: | o1cccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C21H24N2O6/c1-28-16-10-8-15(9-11-16)14-17(23-21(27)18-6-5-13-29-18)20(26)22-12-4-2-3-7-19(24)25/h5-6,8-11,13-14H,2-4,7,12H2,1H3,(H,22,26)(H,23,27)(H,24,25)/p-1/b17-14- |
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Potential Energy Epot(MMFF94)=49.4982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.423 g/mol | logS: -4.58832 | SlogP: 1.4856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0354474 | Sterimol/B1: 2.45031 | Sterimol/B2: 2.84877 | Sterimol/B3: 4.92041 | |||
| Sterimol/B4: 8.91453 | Sterimol/L: 22.3947 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.91 | Positive charged surface: 455.123 | Negative charged surface: 271.786 | Volume: 381.375 | |||
| Hydrophobic surface: 545.318 | Hydrophilic surface: 181.592 | |||||
| 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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