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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C16H22N2O5/c1-10(2)13(14(19)17-11(3)15(20)21)18-16(22)23-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,17,19)(H,18,22)(H,20,21)/p-1/t11-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.9314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.353 g/mol | logS: -3.09465 | SlogP: 0.4584 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0927164 | Sterimol/B1: 2.13356 | Sterimol/B2: 3.59987 | Sterimol/B3: 5.41519 | |||
| Sterimol/B4: 6.11632 | Sterimol/L: 17.5713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.845 | Positive charged surface: 347.919 | Negative charged surface: 246.926 | Volume: 310.5 | |||
| Hydrophobic surface: 385.651 | Hydrophilic surface: 209.194 | |||||
| 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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