 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)CCC([NH3+])C(=O)[O-])C |
| InChI: | InChI=1/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.1209 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.253 g/mol | logS: -0.52613 | SlogP: -5.5022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553021 | Sterimol/B1: 2.2659 | Sterimol/B2: 2.53244 | Sterimol/B3: 5.02327 | |||
| Sterimol/B4: 5.28742 | Sterimol/L: 17.8157 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.728 | Positive charged surface: 305.262 | Negative charged surface: 204.466 | Volume: 239.625 | |||
| Hydrophobic surface: 175.299 | Hydrophilic surface: 334.429 | |||||
| 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 | ||||
|
