 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC(=O)/C(=C(\O)/CCCCCC(OC)=O)/C1\C=C\C(O)(CCCCC)C |
| InChI: | InChI=1/C22H36O6/c1-4-5-9-13-22(2,27)14-12-16-18(24)15-19(25)21(16)17(23)10-7-6-8-11-20(26)28-3/h12,14,16,18,23-24,27H,4-11,13,15H2,1-3H3/b14-12+,21-17+/t16-,18+,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.8443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.524 g/mol | logS: -3.49198 | SlogP: 3.7594 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0555546 | Sterimol/B1: 3.59503 | Sterimol/B2: 3.7361 | Sterimol/B3: 4.93579 | |||
| Sterimol/B4: 9.58297 | Sterimol/L: 22.1146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.807 | Positive charged surface: 570.665 | Negative charged surface: 186.142 | Volume: 407.625 | |||
| Hydrophobic surface: 533.426 | Hydrophilic surface: 223.381 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
