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| SMILES: | O=C([O-])C1=CCCC2C(CC\C(=C/C(=O)[O-])\C)(C)C(CCC12C)C |
| InChI: | InChI=1/C20H30O4/c1-13(12-17(21)22)8-10-19(3)14(2)9-11-20(4)15(18(23)24)6-5-7-16(19)20/h6,12,14,16H,5,7-11H2,1-4H3,(H,21,22)(H,23,24)/p-2/b13-12+/t14-,16-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.3179 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.44 g/mol | logS: -6.80097 | SlogP: 1.9916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167493 | Sterimol/B1: 2.20978 | Sterimol/B2: 4.30755 | Sterimol/B3: 4.40704 | |||
| Sterimol/B4: 8.39236 | Sterimol/L: 15.4355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.084 | Positive charged surface: 318.004 | Negative charged surface: 235.08 | Volume: 341.625 | |||
| Hydrophobic surface: 324.624 | Hydrophilic surface: 228.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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