 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2=CCC3C4CCC(C(C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C22H36O/c1-14(2)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,3)20(17)10-12-22(18,19)4/h5,14,16-20,23H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=132.669 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.529 g/mol | logS: -7.76085 | SlogP: 5.5823 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.084774 | Sterimol/B1: 3.26195 | Sterimol/B2: 3.71814 | Sterimol/B3: 4.02808 | |||
| Sterimol/B4: 4.61282 | Sterimol/L: 16.3201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.835 | Positive charged surface: 402.385 | Negative charged surface: 134.45 | Volume: 346.625 | |||
| Hydrophobic surface: 414.347 | Hydrophilic surface: 122.488 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.