 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.1567 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: 0.0475986 | Sterimol/B1: 3.28901 | Sterimol/B2: 3.40489 | Sterimol/B3: 4.65387 | |||
| Sterimol/B4: 7.14251 | Sterimol/L: 22.757 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.667 | Positive charged surface: 518.31 | Negative charged surface: 199.357 | Volume: 387.5 | |||
| Hydrophobic surface: 492.38 | Hydrophilic surface: 225.287 | |||||
| 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 | ||||
|
