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| SMILES: | P(OCC(O)C(O)C(=O)C(O)C(=O)[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5+/m1/s1 |
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Potential Energy Epot(MMFF94)=4.52622 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 271.094 g/mol | logS: 0.70136 | SlogP: -6.8368 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0949711 | Sterimol/B1: 2.89003 | Sterimol/B2: 3.23853 | Sterimol/B3: 3.63306 | |||
| Sterimol/B4: 4.14991 | Sterimol/L: 13.0762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 399.044 | Positive charged surface: 144.081 | Negative charged surface: 254.963 | Volume: 182.25 | |||
| Hydrophobic surface: 74.2333 | Hydrophilic surface: 324.8107 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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