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| SMILES: | O=C([O-])/C/1=C\CC\C(=C/CC\C(=C/C=C(\CC\1)/C(C)C)\C)\C |
| InChI: | InChI=1/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7,10-12,15H,5-6,8-9,13-14H2,1-4H3,(H,21,22)/p-1/b16-7+,17-11+,18-12+,19-10+ |
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Potential Energy Epot(MMFF94)=43.5461 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.45 g/mol | logS: -4.90895 | SlogP: 4.4919 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.290182 | Sterimol/B1: 2.38087 | Sterimol/B2: 5.30028 | Sterimol/B3: 5.41408 | |||
| Sterimol/B4: 7.10924 | Sterimol/L: 12.8615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.235 | Positive charged surface: 348.501 | Negative charged surface: 189.734 | Volume: 339.125 | |||
| Hydrophobic surface: 411.136 | Hydrophilic surface: 127.099 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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