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| SMILES: | O1C2C(CC(O)C(CC\C=C(/CCCC(C)C2O)\C)=C)C(=C)C1=O |
| InChI: | InChI=1/C20H30O4/c1-12-7-5-9-13(2)17(21)11-16-15(4)20(23)24-19(16)18(22)14(3)10-6-8-12/h7,14,16-19,21-22H,2,4-6,8-11H2,1,3H3/b12-7+/t14-,16-,17+,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.169 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.456 g/mol | logS: -3.09061 | SlogP: 3.2988 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159951 | Sterimol/B1: 2.01736 | Sterimol/B2: 2.65055 | Sterimol/B3: 4.05357 | |||
| Sterimol/B4: 10.1731 | Sterimol/L: 13.9325 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 539.453 | Positive charged surface: 352.778 | Negative charged surface: 186.675 | Volume: 346.25 | |||
| Hydrophobic surface: 356.85 | Hydrophilic surface: 182.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.