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| SMILES: | O(C)c1cc(ccc1O)C1c2cc(O)c(OC)cc2CC(C(=O)[O-])C1CO |
| InChI: | InChI=1/C20H22O7/c1-26-17-6-10(3-4-15(17)22)19-12-8-16(23)18(27-2)7-11(12)5-13(20(24)25)14(19)9-21/h3-4,6-8,13-14,19,21-23H,5,9H2,1-2H3,(H,24,25)/p-1/t13-,14-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.1653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.381 g/mol | logS: -2.50966 | SlogP: 0.77757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137769 | Sterimol/B1: 2.29486 | Sterimol/B2: 5.28341 | Sterimol/B3: 6.06131 | |||
| Sterimol/B4: 6.65494 | Sterimol/L: 15.9598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.403 | Positive charged surface: 403.282 | Negative charged surface: 184.122 | Volume: 338.25 | |||
| Hydrophobic surface: 390.109 | Hydrophilic surface: 197.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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: 1 | ||||
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