 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(NC(=O)C)CC(=O)[O-] |
| InChI: | InChI=1/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-3/t6-,7+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.4095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.231 g/mol | logS: -0.67752 | SlogP: -5.6041 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0868663 | Sterimol/B1: 3.06705 | Sterimol/B2: 4.06215 | Sterimol/B3: 4.33112 | |||
| Sterimol/B4: 6.71228 | Sterimol/L: 14.6971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 516.776 | Positive charged surface: 235.255 | Negative charged surface: 281.52 | Volume: 248.625 | |||
| Hydrophobic surface: 174.743 | Hydrophilic surface: 342.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 0 | |||
| 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 | ||||
|
