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| SMILES: | P(OCC1OC(n2c3c(nc2)c(ccc3)C)CC1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C13H17N2O6P/c1-8-3-2-4-9-13(8)14-7-15(9)12-5-10(16)11(21-12)6-20-22(17,18)19/h2-4,7,10-12,16H,5-6H2,1H3,(H2,17,18,19)/p-2/t10-,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.7393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.245 g/mol | logS: -1.75858 | SlogP: -1.13628 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528357 | Sterimol/B1: 2.47962 | Sterimol/B2: 3.87663 | Sterimol/B3: 3.88573 | |||
| Sterimol/B4: 5.98767 | Sterimol/L: 16.2322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.224 | Positive charged surface: 272.692 | Negative charged surface: 243.532 | Volume: 270.125 | |||
| Hydrophobic surface: 322.477 | Hydrophilic surface: 193.747 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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