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| SMILES: | P(OCC(O)C(O)C(O)C(O)C(=O)COP(=O)([O-])[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5+,6+,7-/m0/s1 |
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Potential Energy Epot(MMFF94)=-10.2483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.108 g/mol | logS: 1.43211 | SlogP: -8.4507 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0757245 | Sterimol/B1: 2.9616 | Sterimol/B2: 3.22592 | Sterimol/B3: 4.28511 | |||
| Sterimol/B4: 4.36066 | Sterimol/L: 17.206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 497.687 | Positive charged surface: 186.688 | Negative charged surface: 310.999 | Volume: 244.625 | |||
| Hydrophobic surface: 114.899 | Hydrophilic surface: 382.788 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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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