 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24-,25+,26+,27-,28+,29-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=188.803 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.701 g/mol | logS: -10.955 | SlogP: 7.9595 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0704823 | Sterimol/B1: 3.56316 | Sterimol/B2: 3.97082 | Sterimol/B3: 4.04617 | |||
| Sterimol/B4: 6.16981 | Sterimol/L: 22.0925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.932 | Positive charged surface: 529.78 | Negative charged surface: 204.152 | Volume: 467.125 | |||
| Hydrophobic surface: 599.708 | Hydrophilic surface: 134.224 | |||||
| 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.