 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/p-1/t4-,5+,7+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=21.8188 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 247.227 g/mol | logS: -0.15102 | SlogP: -5.2575 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0570201 | Sterimol/B1: 2.74649 | Sterimol/B2: 3.22795 | Sterimol/B3: 3.99782 | |||
| Sterimol/B4: 4.49305 | Sterimol/L: 14.2271 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 447.483 | Positive charged surface: 260.393 | Negative charged surface: 187.089 | Volume: 212.125 | |||
| Hydrophobic surface: 149.293 | Hydrophilic surface: 298.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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 | ||||
|
