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| SMILES: | O(CC(O)\C=C/C1C(C\C=C\C=C\CC(OC)=O)C(O)CC1O)c1ccccc1 |
| InChI: | InChI=1/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h2-10,13-14,17,19-22,24-26H,11-12,15-16H2,1H3/b7-2+,8-3+,14-13-/t17-,19+,20-,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=121.054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.487 g/mol | logS: -3.64088 | SlogP: 2.406 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0411288 | Sterimol/B1: 3.37158 | Sterimol/B2: 4.30815 | Sterimol/B3: 4.60214 | |||
| Sterimol/B4: 5.5462 | Sterimol/L: 24.2053 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.425 | Positive charged surface: 532.326 | Negative charged surface: 220.099 | Volume: 402.875 | |||
| Hydrophobic surface: 565.483 | Hydrophilic surface: 186.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.