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| SMILES: | P(OCC1(OCC(O)C(O)C1[O-])O)(O)(=O)Cc1ccccc1 |
| InChI: | InChI=1/C13H18O8P/c14-10-6-20-13(17,12(16)11(10)15)8-21-22(18,19)7-9-4-2-1-3-5-9/h1-5,10-12,14-15,17H,6-8H2,(H,18,19)/q-1/t10-,11-,12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=26.1978 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.253 g/mol | logS: -0.6429 | SlogP: -1.1755 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638504 | Sterimol/B1: 3.02274 | Sterimol/B2: 3.18796 | Sterimol/B3: 3.8166 | |||
| Sterimol/B4: 5.47556 | Sterimol/L: 15.4132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.78 | Positive charged surface: 307.451 | Negative charged surface: 209.329 | Volume: 273.625 | |||
| Hydrophobic surface: 345.292 | Hydrophilic surface: 171.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 1 | 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: 1 | ||||
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