 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)N)C(=O)[O-])CCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/p-1/t5-,6-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=15.43 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.253 g/mol | logS: -0.3886 | SlogP: -5.3728 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556221 | Sterimol/B1: 2.98948 | Sterimol/B2: 3.2098 | Sterimol/B3: 3.758 | |||
| Sterimol/B4: 6.19376 | Sterimol/L: 14.7267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 499.935 | Positive charged surface: 302.844 | Negative charged surface: 197.091 | Volume: 238.875 | |||
| Hydrophobic surface: 130.543 | Hydrophilic surface: 369.392 | |||||
| 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 | ||||
|
