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| SMILES: | O(C(=O)C(NC(=O)C(NC=O)CC(=O)[O-])Cc1ccccc1)C |
| InChI: | InChI=1/C15H18N2O6/c1-23-15(22)12(7-10-5-3-2-4-6-10)17-14(21)11(16-9-18)8-13(19)20/h2-6,9,11-12H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=27.3234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.309 g/mol | logS: -2.20771 | SlogP: -1.85853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.254236 | Sterimol/B1: 2.3013 | Sterimol/B2: 3.93389 | Sterimol/B3: 4.73914 | |||
| Sterimol/B4: 10.4157 | Sterimol/L: 11.8293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.887 | Positive charged surface: 331.291 | Negative charged surface: 213.596 | Volume: 289.875 | |||
| Hydrophobic surface: 342.172 | Hydrophilic surface: 202.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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