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| SMILES: | O=C1C=CC(\C=C\C(O)C(CCCC)(C)C)C1CCCCCCC(=O)[O-] |
| InChI: | InChI=1/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)/p-1/b15-13+/t17-,18-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=35.2778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.518 g/mol | logS: -4.95838 | SlogP: 3.5817 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0355901 | Sterimol/B1: 3.25642 | Sterimol/B2: 3.32032 | Sterimol/B3: 4.07925 | |||
| Sterimol/B4: 8.97654 | Sterimol/L: 22.9021 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.956 | Positive charged surface: 494.604 | Negative charged surface: 233.352 | Volume: 395.75 | |||
| Hydrophobic surface: 495.098 | Hydrophilic surface: 232.858 | |||||
| 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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