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| SMILES: | OC(CNC(=O)NC(Cc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C13H18N2O4/c1-9(16)8-14-13(19)15-11(12(17)18)7-10-5-3-2-4-6-10/h2-6,9,11,16H,7-8H2,1H3,(H,17,18)(H2,14,15,19)/p-1/t9-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=13.2376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.289 g/mol | logS: -1.81466 | SlogP: -0.97243 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.148605 | Sterimol/B1: 3.00567 | Sterimol/B2: 4.13704 | Sterimol/B3: 5.20508 | |||
| Sterimol/B4: 6.43679 | Sterimol/L: 12.2796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 493.405 | Positive charged surface: 303.895 | Negative charged surface: 189.51 | Volume: 253.875 | |||
| Hydrophobic surface: 320.038 | Hydrophilic surface: 173.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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