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| SMILES: | P(O)(O)(=O)NC(C(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C16H22N3O6P/c1-9(2)14(19-26(23,24)25)15(20)18-13(16(21)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,20)(H,21,22)(H3,19,23,24,25)/p-1/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=-49.6498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.333 g/mol | logS: -1.89719 | SlogP: -1.41823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220853 | Sterimol/B1: 3.14089 | Sterimol/B2: 4.83654 | Sterimol/B3: 5.4204 | |||
| Sterimol/B4: 7.54813 | Sterimol/L: 13.482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 559.67 | Positive charged surface: 316.249 | Negative charged surface: 240.638 | Volume: 336 | |||
| Hydrophobic surface: 296.759 | Hydrophilic surface: 262.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | 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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