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| SMILES: | P(OC1(OC(CO)C(O)C(O)C1O)C)(=O)([O-])[O-] |
| InChI: | InChI=1/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/p-2/t3-,4-,5+,6-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=20.2153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 272.146 g/mol | logS: 0.81689 | SlogP: -5.0485 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.325447 | Sterimol/B1: 2.44263 | Sterimol/B2: 3.46576 | Sterimol/B3: 5.92751 | |||
| Sterimol/B4: 6.27009 | Sterimol/L: 10.4972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 392.32 | Positive charged surface: 208.876 | Negative charged surface: 183.444 | Volume: 197 | |||
| Hydrophobic surface: 139.843 | Hydrophilic surface: 252.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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