 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)C1CC2=CCC3C4CCC(C(\C=C\C(C(C)C)CC)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C30H50O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h9-11,20-22,24-28H,8,12-19H2,1-7H3/b10-9+/t21-,22-,24+,25-,26+,27+,28-,29+,30-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=204.806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.729 g/mol | logS: -11.1751 | SlogP: 8.4549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106319 | Sterimol/B1: 2.36361 | Sterimol/B2: 3.64214 | Sterimol/B3: 4.48679 | |||
| Sterimol/B4: 9.38941 | Sterimol/L: 17.3739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.1 | Positive charged surface: 546.845 | Negative charged surface: 153.254 | Volume: 478.75 | |||
| Hydrophobic surface: 586.548 | Hydrophilic surface: 113.552 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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.