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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C20H30N2O5/c1-13(2)10-16(18(23)21-17(19(24)25)11-14(3)4)22-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.1306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.461 g/mol | logS: -5.15553 | SlogP: 1.8747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0898508 | Sterimol/B1: 2.28521 | Sterimol/B2: 2.69576 | Sterimol/B3: 4.59223 | |||
| Sterimol/B4: 10.9524 | Sterimol/L: 17.3782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.07 | Positive charged surface: 442.311 | Negative charged surface: 262.759 | Volume: 383.5 | |||
| Hydrophobic surface: 483.454 | Hydrophilic surface: 221.616 | |||||
| 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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