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| SMILES: | P(OCC(O)(C(O)C(O)CO)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.5155 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 273.11 g/mol | logS: 1.23525 | SlogP: -7.0434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150548 | Sterimol/B1: 2.77704 | Sterimol/B2: 3.41007 | Sterimol/B3: 4.08562 | |||
| Sterimol/B4: 5.14349 | Sterimol/L: 12.9427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 395.536 | Positive charged surface: 166.247 | Negative charged surface: 229.289 | Volume: 187.75 | |||
| Hydrophobic surface: 97.9874 | Hydrophilic surface: 297.5486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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