 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1cc(ccc1)C1(CC[NH+](CC1C)CCC(O)C1CCCCC1)C |
| InChI: | InChI=1/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/p+1/t17-,21-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=55.5732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.535 g/mol | logS: -4.24899 | SlogP: 2.9059 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0601497 | Sterimol/B1: 2.16973 | Sterimol/B2: 3.26673 | Sterimol/B3: 6.09078 | |||
| Sterimol/B4: 6.17214 | Sterimol/L: 19.0796 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.285 | Positive charged surface: 492.898 | Negative charged surface: 150.387 | Volume: 380.5 | |||
| Hydrophobic surface: 518.798 | Hydrophilic surface: 124.487 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
