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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C23H28N2O5/c1-23(2,3)30-22(29)25-18(14-16-10-6-4-7-11-16)20(26)24-19(21(27)28)15-17-12-8-5-9-13-17/h4-13,18-19H,14-15H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)/p-1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.6739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.478 g/mol | logS: -4.90916 | SlogP: 1.59974 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100459 | Sterimol/B1: 2.23768 | Sterimol/B2: 2.99724 | Sterimol/B3: 5.09489 | |||
| Sterimol/B4: 9.51274 | Sterimol/L: 14.4036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.197 | Positive charged surface: 408.047 | Negative charged surface: 278.15 | Volume: 407.125 | |||
| Hydrophobic surface: 517.383 | Hydrophilic surface: 168.814 | |||||
| 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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