 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)CCCCC[NH3+])C1O |
| InChI: | InChI=1/C12H24N2O6/c13-5-3-1-2-4-8(16)14-9-11(18)10(17)7(6-15)20-12(9)19/h7,9-12,15,17-19H,1-6,13H2,(H,14,16)/p+1/t7-,9+,10+,11-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=31.9499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 293.34 g/mol | logS: 0.72064 | SlogP: -3.2952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0819849 | Sterimol/B1: 3.27266 | Sterimol/B2: 4.06223 | Sterimol/B3: 4.2285 | |||
| Sterimol/B4: 4.87886 | Sterimol/L: 16.791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.033 | Positive charged surface: 443.002 | Negative charged surface: 106.031 | Volume: 274.5 | |||
| Hydrophobic surface: 287.67 | Hydrophilic surface: 261.363 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
