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| SMILES: | OCC=1CCCC(C)(C)C=1\C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C |
| InChI: | InChI=1/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/p-1/b8-5+,11-10-,15-7-,16-13- |
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Potential Energy Epot(MMFF94)=47.2499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.433 g/mol | logS: -7.02108 | SlogP: 3.2403 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138519 | Sterimol/B1: 2.41595 | Sterimol/B2: 2.43521 | Sterimol/B3: 5.73626 | |||
| Sterimol/B4: 6.86772 | Sterimol/L: 16.6117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.194 | Positive charged surface: 366.487 | Negative charged surface: 219.707 | Volume: 341.5 | |||
| Hydrophobic surface: 405.785 | Hydrophilic surface: 180.409 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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