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| SMILES: | P(O)(O)(=O)C(\N=C\c1c(O)c(ncc1COP(=O)([O-])[O-])C)C |
| InChI: | InChI=1/C10H16N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3-4,7,13H,5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/p-2/b12-4+/t7-/m1/s1 |
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Potential Energy Epot(MMFF94)=-24.0616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.176 g/mol | logS: 0.58088 | SlogP: -2.49048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622759 | Sterimol/B1: 2.06551 | Sterimol/B2: 3.13282 | Sterimol/B3: 3.99621 | |||
| Sterimol/B4: 9.79755 | Sterimol/L: 15.3366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 546.671 | Positive charged surface: 273.278 | Negative charged surface: 273.393 | Volume: 270.25 | |||
| Hydrophobic surface: 228.458 | Hydrophilic surface: 318.213 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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