 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(N)C(=O)NCC(=O)NCC(=O)[O-])C |
| InChI: | InChI=1/C8H15N3O5/c1-4(12)7(9)8(16)11-2-5(13)10-3-6(14)15/h4,7,12H,2-3,9H2,1H3,(H,10,13)(H,11,16)(H,14,15)/p-1/t4-,7+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.9374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 232.216 g/mol | logS: -0.008 | SlogP: -4.3232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0515663 | Sterimol/B1: 2.16329 | Sterimol/B2: 3.19579 | Sterimol/B3: 3.45413 | |||
| Sterimol/B4: 5.48045 | Sterimol/L: 15.3048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 458.285 | Positive charged surface: 284.476 | Negative charged surface: 173.808 | Volume: 203.625 | |||
| Hydrophobic surface: 156.633 | Hydrophilic surface: 301.652 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 1 | ||||
|
