 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(O)C(C\C=C/CCCC(=O)[O-])C1CCC(O)CCCCC |
| InChI: | InChI=1/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t15-,16+,17-,18-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.5767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.495 g/mol | logS: -3.51436 | SlogP: 1.9322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0449497 | Sterimol/B1: 3.37506 | Sterimol/B2: 3.50028 | Sterimol/B3: 7.01449 | |||
| Sterimol/B4: 7.6315 | Sterimol/L: 18.5185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.728 | Positive charged surface: 505.43 | Negative charged surface: 196.298 | Volume: 375.875 | |||
| Hydrophobic surface: 467.841 | Hydrophilic surface: 233.887 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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 | ||||
|
