 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(CC3OC2C(CCC\C(=C\CCC3(O)C)\C)C)C(=C)C1=O |
| InChI: | InChI=1/C20H30O4/c1-12-7-5-9-13(2)17-18-15(14(3)19(21)24-18)11-16(23-17)20(4,22)10-6-8-12/h8,13,15-18,22H,3,5-7,9-11H2,1-2,4H3/b12-8-/t13-,15-,16-,17+,18-,20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=148.274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.456 g/mol | logS: -3.41242 | SlogP: 3.5392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.298474 | Sterimol/B1: 2.04751 | Sterimol/B2: 2.41375 | Sterimol/B3: 6.69684 | |||
| Sterimol/B4: 7.97419 | Sterimol/L: 14.0641 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 545.284 | Positive charged surface: 365.265 | Negative charged surface: 180.02 | Volume: 335.625 | |||
| Hydrophobic surface: 368.558 | Hydrophilic surface: 176.726 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.