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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(CC)C)C(=O)[O-] |
| InChI: | InChI=1/C20H30N2O5/c1-5-14(4)17(19(24)25)22-18(23)16(11-13(2)3)21-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,26)(H,22,23)(H,24,25)/p-1/t14-,16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.2372 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.461 g/mol | logS: -4.84208 | SlogP: 1.8747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0800009 | Sterimol/B1: 2.06997 | Sterimol/B2: 3.07034 | Sterimol/B3: 4.21636 | |||
| Sterimol/B4: 11.2496 | Sterimol/L: 17.5693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.231 | Positive charged surface: 436.86 | Negative charged surface: 265.371 | Volume: 381.625 | |||
| Hydrophobic surface: 485.804 | Hydrophilic surface: 216.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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