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| SMILES: | P(OCNC(=O)C(NC(=O)C)(c1ccccc1)c1ccccc1)(=O)([O-])[O-] |
| InChI: | InChI=1/C17H19N2O6P/c1-13(20)19-17(14-8-4-2-5-9-14,15-10-6-3-7-11-15)16(21)18-12-25-26(22,23)24/h2-11H,12H2,1H3,(H,18,21)(H,19,20)(H2,22,23,24)/p-2 |
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Potential Energy Epot(MMFF94)=43.1195 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.305 g/mol | logS: -2.91242 | SlogP: -0.7734 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.35965 | Sterimol/B1: 2.08299 | Sterimol/B2: 5.84125 | Sterimol/B3: 6.64637 | |||
| Sterimol/B4: 7.79467 | Sterimol/L: 14.8833 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.404 | Positive charged surface: 285.395 | Negative charged surface: 318.009 | Volume: 331.25 | |||
| Hydrophobic surface: 412.642 | Hydrophilic surface: 190.762 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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