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| SMILES: | P(OC1OC(COP(=O)([O-])[O-])C(O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4-,5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=-7.73775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.082 g/mol | logS: 1.38871 | SlogP: -7.6558 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139171 | Sterimol/B1: 3.52542 | Sterimol/B2: 3.8372 | Sterimol/B3: 4.04834 | |||
| Sterimol/B4: 4.4771 | Sterimol/L: 12.6439 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.946 | Positive charged surface: 152.682 | Negative charged surface: 291.264 | Volume: 213.875 | |||
| Hydrophobic surface: 97.8747 | Hydrophilic surface: 346.0713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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