 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2(C(CCC3=C2CCC2C3(CCC2C(CCC=C(C)C)C)C)C1(C)C)C |
| InChI: | InChI=1/C29H48O/c1-19(2)9-8-10-20(3)21-15-17-28(6)22(21)11-12-24-23(28)13-14-25-27(4,5)26(30)16-18-29(24,25)7/h9,20-22,25-26,30H,8,10-18H2,1-7H3/t20-,21+,22+,25-,26-,28+,29+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=155.863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.702 g/mol | logS: -9.51998 | SlogP: 8.089 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0796699 | Sterimol/B1: 3.05263 | Sterimol/B2: 3.15479 | Sterimol/B3: 4.5503 | |||
| Sterimol/B4: 8.53906 | Sterimol/L: 17.7425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.114 | Positive charged surface: 515.928 | Negative charged surface: 180.186 | Volume: 460.375 | |||
| Hydrophobic surface: 567.638 | Hydrophilic surface: 128.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.