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| SMILES: | O=C([O-])C1CC(C=CC1\C=C\CCCCCCCC(=O)[O-])CCCC |
| InChI: | InChI=1/C21H34O4/c1-2-3-11-17-14-15-18(19(16-17)21(24)25)12-9-7-5-4-6-8-10-13-20(22)23/h9,12,14-15,17-19H,2-8,10-11,13,16H2,1H3,(H,22,23)(H,24,25)/p-2/b12-9+/t17-,18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=20.8198 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.483 g/mol | logS: -6.20142 | SlogP: 2.7718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0231971 | Sterimol/B1: 2.56196 | Sterimol/B2: 3.44936 | Sterimol/B3: 4.71201 | |||
| Sterimol/B4: 5.249 | Sterimol/L: 25.3064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.569 | Positive charged surface: 493.568 | Negative charged surface: 227.001 | Volume: 373.125 | |||
| Hydrophobic surface: 495.507 | Hydrophilic surface: 225.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | 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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