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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C20H22N2O5/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t14-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.1625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.397 g/mol | logS: -4.19327 | SlogP: 1.04507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0916751 | Sterimol/B1: 2.29496 | Sterimol/B2: 3.06242 | Sterimol/B3: 5.10704 | |||
| Sterimol/B4: 9.10685 | Sterimol/L: 17.7254 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.106 | Positive charged surface: 369.382 | Negative charged surface: 283.724 | Volume: 354.625 | |||
| Hydrophobic surface: 472.761 | Hydrophilic surface: 180.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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