 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(C(C)C1=O)C(OC(=O)\C(=C\C)\C)C1(C(C=CC1=O)C(C)C2O)C |
| InChI: | InChI=1/C20H26O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10-12,14-17,22H,1-5H3/b9-6+/t10-,11+,12-,14+,15-,16+,17-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=169.194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.422 g/mol | logS: -2.6099 | SlogP: 1.8141 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.167813 | Sterimol/B1: 3.56804 | Sterimol/B2: 4.64921 | Sterimol/B3: 5.29328 | |||
| Sterimol/B4: 6.84735 | Sterimol/L: 14.9585 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.375 | Positive charged surface: 326.102 | Negative charged surface: 232.274 | Volume: 338.375 | |||
| Hydrophobic surface: 347.71 | Hydrophilic surface: 210.665 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.