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| SMILES: | P(OCC(O)C(O)C(O)C(O)CC(=O)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.2328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.147 g/mol | logS: 1.02198 | SlogP: -7.0858 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625399 | Sterimol/B1: 2.9882 | Sterimol/B2: 3.08424 | Sterimol/B3: 3.42243 | |||
| Sterimol/B4: 4.24698 | Sterimol/L: 16.774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 469.651 | Positive charged surface: 201.211 | Negative charged surface: 268.44 | Volume: 225.375 | |||
| Hydrophobic surface: 106.637 | Hydrophilic surface: 363.014 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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