 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC12C3CC(C4C(C1)C(CC4)C)(C=O)C2(C(=O)[O-])C(=C3)C(C)C |
| InChI: | InChI=1/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)/p-1/t12-,13+,14-,15-,18+,19+,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=113.888 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.432 g/mol | logS: -4.03884 | SlogP: 1.5686 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.220879 | Sterimol/B1: 3.10221 | Sterimol/B2: 4.24125 | Sterimol/B3: 5.55366 | |||
| Sterimol/B4: 6.23851 | Sterimol/L: 13.0794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.061 | Positive charged surface: 345.674 | Negative charged surface: 162.387 | Volume: 328.375 | |||
| Hydrophobic surface: 336.018 | Hydrophilic surface: 172.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
