 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C([NH3+])CC(=O)N |
| InChI: | InChI=1/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/p-1/t4-,5-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=14.7902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 260.226 g/mol | logS: -0.18683 | SlogP: -5.7629 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0844997 | Sterimol/B1: 3.20819 | Sterimol/B2: 3.66869 | Sterimol/B3: 4.62539 | |||
| Sterimol/B4: 5.27729 | Sterimol/L: 13.458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.788 | Positive charged surface: 267.84 | Negative charged surface: 194.949 | Volume: 221.375 | |||
| Hydrophobic surface: 102.777 | Hydrophilic surface: 360.011 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
