 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24-,25-,26+,27-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=162.712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.664 g/mol | logS: -11.2668 | SlogP: 7.6768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126651 | Sterimol/B1: 4.09122 | Sterimol/B2: 4.37308 | Sterimol/B3: 4.57735 | |||
| Sterimol/B4: 6.45113 | Sterimol/L: 17.803 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.959 | Positive charged surface: 474.99 | Negative charged surface: 179.969 | Volume: 424.625 | |||
| Hydrophobic surface: 521.498 | Hydrophilic surface: 133.461 | |||||
| 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.