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| SMILES: | P(OC1CC(OC1COP(=O)([O-])[O-])N1C=C(C)C(=O)NC1=O)(=O)([O-])[O -] |
| InChI: | InChI=1/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/p-4/t6-,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=-12.171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.157 g/mol | logS: -0.15415 | SlogP: -5.5242 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163939 | Sterimol/B1: 3.2349 | Sterimol/B2: 4.66762 | Sterimol/B3: 4.71185 | |||
| Sterimol/B4: 7.79701 | Sterimol/L: 12.8456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.137 | Positive charged surface: 212.532 | Negative charged surface: 340.605 | Volume: 281.875 | |||
| Hydrophobic surface: 166.811 | Hydrophilic surface: 386.326 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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