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| SMILES: | P(OC1C(O)C(O)C(OP(=O)([O-])[O-])C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3+,4-,5-,6- |
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Potential Energy Epot(MMFF94)=6.29428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.082 g/mol | logS: 1.61462 | SlogP: -8.269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140796 | Sterimol/B1: 2.81308 | Sterimol/B2: 2.9024 | Sterimol/B3: 4.11861 | |||
| Sterimol/B4: 5.4866 | Sterimol/L: 13.8805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 433.534 | Positive charged surface: 141.003 | Negative charged surface: 292.531 | Volume: 213.5 | |||
| Hydrophobic surface: 73.1092 | Hydrophilic surface: 360.4248 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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