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| SMILES: | P(OCC(O)C(O)C(=O)COP(=O)([O-])[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5+/m0/s1 |
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Potential Energy Epot(MMFF94)=-19.2903 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.056 g/mol | logS: 1.02703 | SlogP: -7.1725 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0965086 | Sterimol/B1: 2.44067 | Sterimol/B2: 3.71556 | Sterimol/B3: 4.07645 | |||
| Sterimol/B4: 4.22242 | Sterimol/L: 14.7787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 439.182 | Positive charged surface: 134.74 | Negative charged surface: 304.442 | Volume: 197.625 | |||
| Hydrophobic surface: 87.1815 | Hydrophilic surface: 352.0005 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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