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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1ccc(cc1)/C(=C(\CC)/c1ccc(O)cc 1)/CC |
| InChI: | InChI=1/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/p-1/b18-17-/t19-,20+,21-,22-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.128 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.472 g/mol | logS: -5.45961 | SlogP: 1.0593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0996302 | Sterimol/B1: 3.39231 | Sterimol/B2: 5.13916 | Sterimol/B3: 5.92072 | |||
| Sterimol/B4: 6.96869 | Sterimol/L: 17.2695 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.188 | Positive charged surface: 440.404 | Negative charged surface: 261.784 | Volume: 412.75 | |||
| Hydrophobic surface: 426.65 | Hydrophilic surface: 275.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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