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| SMILES: | P(OC1C(OP(=O)([O-])[O-])C(O)C(O)C(OP(=O)([O-])[O-])C1O)(=O)( [O-])[O-] |
| InChI: | InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.2471 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.045 g/mol | logS: 1.684 | SlogP: -10.4862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186575 | Sterimol/B1: 2.8675 | Sterimol/B2: 3.35385 | Sterimol/B3: 4.38475 | |||
| Sterimol/B4: 7.43731 | Sterimol/L: 13.2547 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.938 | Positive charged surface: 108.519 | Negative charged surface: 383.418 | Volume: 245.75 | |||
| Hydrophobic surface: 69.4841 | Hydrophilic surface: 422.4539 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 9 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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