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| SMILES: | O=C1CCC(C(O)\C=C\CCCCC)C1CCCCCCC(=O)[O-] |
| InChI: | InChI=1/C20H34O4/c1-2-3-4-5-9-12-18(21)17-14-15-19(22)16(17)11-8-6-7-10-13-20(23)24/h9,12,16-18,21H,2-8,10-11,13-15H2,1H3,(H,23,24)/p-1/b12-9+/t16-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.48 g/mol | logS: -4.75961 | SlogP: 3.1696 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0423884 | Sterimol/B1: 2.78743 | Sterimol/B2: 3.6161 | Sterimol/B3: 4.84637 | |||
| Sterimol/B4: 8.47499 | Sterimol/L: 22.2715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.928 | Positive charged surface: 503.123 | Negative charged surface: 203.804 | Volume: 365.25 | |||
| Hydrophobic surface: 507.734 | Hydrophilic surface: 199.194 | |||||
| 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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