 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C2C(CCC1C(CCC=C(C)C)C)(C=CC=C2C)C |
| InChI: | InChI=1/C20H32O/c1-14(2)8-6-9-15(3)17-11-13-20(5)12-7-10-16(4)18(20)19(17)21/h7-8,10,12,15,17-19,21H,6,9,11,13H2,1-5H3/t15-,17-,18-,19+,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=105.567 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.475 g/mol | logS: -5.06073 | SlogP: 5.2784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128807 | Sterimol/B1: 2.23627 | Sterimol/B2: 3.16386 | Sterimol/B3: 4.56485 | |||
| Sterimol/B4: 7.27768 | Sterimol/L: 16.2146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 553.91 | Positive charged surface: 382.63 | Negative charged surface: 171.28 | Volume: 326.625 | |||
| Hydrophobic surface: 471.372 | Hydrophilic surface: 82.538 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.