 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CCC2C3C(CCC12C)C1(C(CC([NH3+])CC1)CC3)C |
| InChI: | InChI=1/C19H33NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13+,14+,15+,16-,17+,18+,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.8264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.487 g/mol | logS: -4.52193 | SlogP: 3.0005 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.238041 | Sterimol/B1: 2.37711 | Sterimol/B2: 3.48954 | Sterimol/B3: 5.08759 | |||
| Sterimol/B4: 6.54804 | Sterimol/L: 13.1878 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 501.622 | Positive charged surface: 413.292 | Negative charged surface: 88.3304 | Volume: 321.25 | |||
| Hydrophobic surface: 370.796 | Hydrophilic surface: 130.826 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
