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| SMILES: | P(OC1OC(COP(=O)([O-])[O-])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4+,5+/m1/s1 |
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Potential Energy Epot(MMFF94)=-5.09167 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.056 g/mol | logS: 1.18617 | SlogP: -7.0167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10168 | Sterimol/B1: 3.01008 | Sterimol/B2: 3.64795 | Sterimol/B3: 3.83199 | |||
| Sterimol/B4: 4.58852 | Sterimol/L: 12.864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 427.653 | Positive charged surface: 140.388 | Negative charged surface: 287.265 | Volume: 192.875 | |||
| Hydrophobic surface: 85.9796 | Hydrophilic surface: 341.6734 | |||||
| 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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