 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(O)C1NC(=O)CCCCC[NH3+] |
| InChI: | InChI=1/C12H24N2O6/c13-5-3-1-2-4-8(16)14-12-11(19)10(18)9(17)7(6-15)20-12/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)=36.1531 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: 0.0467246 | Sterimol/B1: 3.37319 | Sterimol/B2: 3.8202 | Sterimol/B3: 4.58215 | |||
| Sterimol/B4: 4.81669 | Sterimol/L: 16.9563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.458 | Positive charged surface: 432.313 | Negative charged surface: 112.145 | Volume: 272.625 | |||
| Hydrophobic surface: 276.223 | Hydrophilic surface: 268.235 | |||||
| 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 | ||||
|
