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| SMILES: | OC1CC2(C(C/C(/C2)=C\CCCC(=O)[O-])C1\C=C\C(O)CCCCC)C |
| InChI: | InChI=1/C22H36O4/c1-3-4-5-9-17(23)11-12-18-19-13-16(8-6-7-10-21(25)26)14-22(19,2)15-20(18)24/h8,11-12,17-20,23-24H,3-7,9-10,13-15H2,1-2H3,(H,25,26)/p-1/b12-11+,16-8-/t17-,18+,19+,20+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.9893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.518 g/mol | logS: -4.44468 | SlogP: 3.1275 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0512663 | Sterimol/B1: 2.23133 | Sterimol/B2: 4.06413 | Sterimol/B3: 4.0805 | |||
| Sterimol/B4: 8.444 | Sterimol/L: 22.9312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.794 | Positive charged surface: 520.119 | Negative charged surface: 205.674 | Volume: 387.125 | |||
| Hydrophobic surface: 485.374 | Hydrophilic surface: 240.42 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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