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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])CO |
| InChI: | InChI=1/C17H24N2O6/c1-11(2)8-13(15(21)18-14(9-20)16(22)23)19-17(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H,18,21)(H,19,24)(H,22,23)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=35.0565 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.379 g/mol | logS: -3.39357 | SlogP: -0.1791 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0785459 | Sterimol/B1: 2.42716 | Sterimol/B2: 2.56683 | Sterimol/B3: 4.58904 | |||
| Sterimol/B4: 9.66239 | Sterimol/L: 17.8076 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.32 | Positive charged surface: 382.17 | Negative charged surface: 256.149 | Volume: 336.25 | |||
| Hydrophobic surface: 408.47 | Hydrophilic surface: 229.85 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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