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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1ccc(cc1OC)\C=C\C(=O)[O-] |
| InChI: | InChI=1/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/p-2/b5-3+/t11-,12-,13+,14-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.2314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.294 g/mol | logS: -2.04219 | SlogP: -3.6054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0367373 | Sterimol/B1: 2.48388 | Sterimol/B2: 2.77702 | Sterimol/B3: 3.62705 | |||
| Sterimol/B4: 9.00494 | Sterimol/L: 16.5837 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.368 | Positive charged surface: 325.477 | Negative charged surface: 257.891 | Volume: 303.875 | |||
| Hydrophobic surface: 269.846 | Hydrophilic surface: 313.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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