 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C(NCC[NH2+]C(CC(=O)[O-])C(=O)[O-])CC(=O)[O-] |
| InChI: | InChI=1/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t5-,6+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=35.9753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.22 g/mol | logS: 0.11097 | SlogP: -8.3436 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519888 | Sterimol/B1: 3.03433 | Sterimol/B2: 3.23341 | Sterimol/B3: 4.00961 | |||
| Sterimol/B4: 5.15924 | Sterimol/L: 14.2922 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.67 | Positive charged surface: 222.636 | Negative charged surface: 264.034 | Volume: 231.625 | |||
| Hydrophobic surface: 138.656 | Hydrophilic surface: 348.014 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 8 | 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 | ||||
|
