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| SMILES: | P(OCC1OC(COP(=O)([O-])[O-])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,4+,5+,6- |
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Potential Energy Epot(MMFF94)=35.1739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.083 g/mol | logS: 1.0669 | SlogP: -6.9742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123081 | Sterimol/B1: 2.60362 | Sterimol/B2: 4.19472 | Sterimol/B3: 4.49261 | |||
| Sterimol/B4: 4.96382 | Sterimol/L: 13.9155 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 460.241 | Positive charged surface: 166.75 | Negative charged surface: 293.491 | Volume: 213.25 | |||
| Hydrophobic surface: 112.591 | Hydrophilic surface: 347.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 6 | 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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