 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(=O)[O-])C)C(NC(=O)C([NH3+])CCC(=O)[O-])C |
| InChI: | InChI=1/C11H19N3O6/c1-5(9(17)14-6(2)11(19)20)13-10(18)7(12)3-4-8(15)16/h5-7H,3-4,12H2,1-2H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)/p-1/t5-,6-,7-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=35.2001 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 288.28 g/mol | logS: -0.85334 | SlogP: -5.1137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455957 | Sterimol/B1: 2.28675 | Sterimol/B2: 2.57453 | Sterimol/B3: 3.60858 | |||
| Sterimol/B4: 7.68322 | Sterimol/L: 16.019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.835 | Positive charged surface: 310.187 | Negative charged surface: 215.648 | Volume: 258.25 | |||
| Hydrophobic surface: 191.41 | Hydrophilic surface: 334.425 | |||||
| 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: 0 | ||||
|
