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| SMILES: | P(O)(O)(=O)C1(NCc2c([O-])c([nH+]cc2COP(=O)([O-])[O-])C)CCCC1 |
| InChI: | InChI=1/C13H22N2O8P2/c1-9-12(16)11(10(6-14-9)8-23-25(20,21)22)7-15-13(24(17,18)19)4-2-3-5-13/h6,15-16H,2-5,7-8H2,1H3,(H2,17,18,19)(H2,20,21,22)/p-2 |
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Potential Energy Epot(MMFF94)=-23.5825 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.257 g/mol | logS: -0.09874 | SlogP: -1.77178 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1512 | Sterimol/B1: 2.19209 | Sterimol/B2: 3.54725 | Sterimol/B3: 5.0411 | |||
| Sterimol/B4: 9.64356 | Sterimol/L: 13.444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.374 | Positive charged surface: 302.759 | Negative charged surface: 273.615 | Volume: 315.5 | |||
| Hydrophobic surface: 262.191 | Hydrophilic surface: 314.183 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 1 | |||
| 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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