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| SMILES: | P(OCC1OC(n2c3c(nc2)cc(OC)cc3)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C13H16N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16H,5H2,1H3,(H2,18,19,20)/q-1/p-2/t10-,11+,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.9515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.235 g/mol | logS: -1.3157 | SlogP: -2.0271 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0572888 | Sterimol/B1: 4.05423 | Sterimol/B2: 4.39784 | Sterimol/B3: 4.57324 | |||
| Sterimol/B4: 4.66523 | Sterimol/L: 18.2105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 551.472 | Positive charged surface: 285.651 | Negative charged surface: 265.821 | Volume: 284.75 | |||
| Hydrophobic surface: 305.396 | Hydrophilic surface: 246.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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