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| SMILES: | P(OCC1OC(n2c3c(nc2)cc(cc3)C)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C13H16N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(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)=65.6869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.236 g/mol | logS: -1.73924 | SlogP: -1.72728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519627 | Sterimol/B1: 3.91128 | Sterimol/B2: 3.94712 | Sterimol/B3: 4.1184 | |||
| Sterimol/B4: 5.10589 | Sterimol/L: 17.0737 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.663 | Positive charged surface: 254.305 | Negative charged surface: 284.358 | Volume: 275.625 | |||
| Hydrophobic surface: 298.961 | Hydrophilic surface: 239.702 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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