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| SMILES: | O1\C(=C\C=C/CCCCCCCC(=O)[O-])\C1C\C=C\CC |
| InChI: | InChI=1/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3+,11-8-,17-14-/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.7665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 291.411 g/mol | logS: -5.28433 | SlogP: 3.6622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0323546 | Sterimol/B1: 2.5092 | Sterimol/B2: 3.80883 | Sterimol/B3: 4.81605 | |||
| Sterimol/B4: 5.81104 | Sterimol/L: 22.8466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.093 | Positive charged surface: 461.802 | Negative charged surface: 202.291 | Volume: 320.75 | |||
| Hydrophobic surface: 497.656 | Hydrophilic surface: 166.437 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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