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| SMILES: | OC(C(NC(=O)c1ccccc1)C(=O)[O-])(C(=O)[O-])C |
| InChI: | InChI=1/C12H13NO6/c1-12(19,11(17)18)8(10(15)16)13-9(14)7-5-3-2-4-6-7/h2-6,8,19H,1H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t8-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.3959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.221 g/mol | logS: -2.16826 | SlogP: -2.9642 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134909 | Sterimol/B1: 2.3523 | Sterimol/B2: 2.74297 | Sterimol/B3: 4.91044 | |||
| Sterimol/B4: 5.89547 | Sterimol/L: 13.6781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 446.267 | Positive charged surface: 193.401 | Negative charged surface: 252.866 | Volume: 228.5 | |||
| Hydrophobic surface: 232.3 | Hydrophilic surface: 213.967 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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