 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2=CCC3C4CCC(C(CCC(C(C)C)CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25-,26-,27-,28+,29-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=198.046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.718 g/mol | logS: -11.3674 | SlogP: 8.0248 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12159 | Sterimol/B1: 2.44835 | Sterimol/B2: 3.79436 | Sterimol/B3: 6.0785 | |||
| Sterimol/B4: 6.31865 | Sterimol/L: 18.5144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.388 | Positive charged surface: 512.738 | Negative charged surface: 179.65 | Volume: 464.75 | |||
| Hydrophobic surface: 547.447 | Hydrophilic surface: 144.941 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.