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| SMILES: | O1\C(=C\C=C\CCCCCCCC(O)=O)\C1CCCCC |
| InChI: | InChI=1/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8+,17-14-/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.7524 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.435 g/mol | logS: -5.5613 | SlogP: 5.2209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0153606 | Sterimol/B1: 2.20227 | Sterimol/B2: 3.08673 | Sterimol/B3: 3.37823 | |||
| Sterimol/B4: 6.8848 | Sterimol/L: 24.7599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.588 | Positive charged surface: 499.189 | Negative charged surface: 192.399 | Volume: 331 | |||
| Hydrophobic surface: 534.636 | Hydrophilic surface: 156.952 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
