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| SMILES: | OC(C(N)C(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/p-1/t8-,10+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=64.334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.289 g/mol | logS: -1.6648 | SlogP: -1.82813 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122395 | Sterimol/B1: 3.24387 | Sterimol/B2: 3.49137 | Sterimol/B3: 4.20087 | |||
| Sterimol/B4: 7.12835 | Sterimol/L: 11.84 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.435 | Positive charged surface: 283.194 | Negative charged surface: 193.241 | Volume: 251.5 | |||
| Hydrophobic surface: 282.133 | Hydrophilic surface: 194.302 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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