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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C17H24N2O5/c1-11(2)9-14(15(20)18-12(3)16(21)22)19-17(23)24-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/p-1/t12-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=34.027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.38 g/mol | logS: -3.92332 | SlogP: 0.8485 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102333 | Sterimol/B1: 2.13897 | Sterimol/B2: 3.86103 | Sterimol/B3: 4.07263 | |||
| Sterimol/B4: 8.2724 | Sterimol/L: 17.5606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.482 | Positive charged surface: 361.816 | Negative charged surface: 255.666 | Volume: 328 | |||
| Hydrophobic surface: 402.202 | Hydrophilic surface: 215.28 | |||||
| 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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