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| SMILES: | O1CC1(C(CCC)C=C=CC)C(O)\C=C\C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H30O4/c1-3-5-13-17(12-4-2)20(16-24-20)18(21)14-10-8-6-7-9-11-15-19(22)23/h3,6-7,10,13-14,17-18,21H,4,8-9,11-12,15-16H2,1-2H3,(H,22,23)/p-1/b7-6+,14-10+/t5?,17-,18+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=20.0514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.448 g/mol | logS: -4.1899 | SlogP: 2.6865 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0827764 | Sterimol/B1: 2.82617 | Sterimol/B2: 3.15602 | Sterimol/B3: 5.63425 | |||
| Sterimol/B4: 8.28318 | Sterimol/L: 19.3049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.355 | Positive charged surface: 445.292 | Negative charged surface: 238.062 | Volume: 360.375 | |||
| Hydrophobic surface: 468.06 | Hydrophilic surface: 215.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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