 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC)c1cc(ccc1O)C1[NH+](CCC2(O)C1CCCC2)CC(=O)N |
| InChI: | InChI=1/C19H28N2O4/c1-2-25-16-11-13(6-7-15(16)22)18-14-5-3-4-8-19(14,24)9-10-21(18)12-17(20)23/h6-7,11,14,18,22,24H,2-5,8-10,12H2,1H3,(H2,20,23)/p+1/t14-,18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=59.2674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.451 g/mol | logS: -3.01991 | SlogP: 0.6227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.213226 | Sterimol/B1: 2.38 | Sterimol/B2: 4.42202 | Sterimol/B3: 6.3125 | |||
| Sterimol/B4: 8.22255 | Sterimol/L: 13.9383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.373 | Positive charged surface: 449.187 | Negative charged surface: 144.186 | Volume: 348.125 | |||
| Hydrophobic surface: 387.88 | Hydrophilic surface: 205.493 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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 | ||||
|
