 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1CCC2(C3C(C4CCC(C(CCC(C(C)C)CC)C)C4(CC3)C)CCC2=C1)C |
| InChI: | InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25+,26+,27+,28+,29-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=214.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.702 g/mol | logS: -12.2147 | SlogP: 8.233 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.127604 | Sterimol/B1: 2.40978 | Sterimol/B2: 3.24589 | Sterimol/B3: 6.05125 | |||
| Sterimol/B4: 7.48848 | Sterimol/L: 16.8845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.586 | Positive charged surface: 470.762 | Negative charged surface: 206.824 | Volume: 454.625 | |||
| Hydrophobic surface: 528.85 | Hydrophilic surface: 148.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.