 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C([NH3+])CCCC)C(=O)NC(C(=O)NC(CC(C)C)C=O)C |
| InChI: | InChI=1/C16H31N3O4/c1-5-6-7-13(17)14(21)16(23)18-11(4)15(22)19-12(9-20)8-10(2)3/h9-14,21H,5-8,17H2,1-4H3,(H,18,23)(H,19,22)/p+1/t11-,12-,13+,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=35.863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.449 g/mol | logS: -2.87871 | SlogP: -0.6175 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0493532 | Sterimol/B1: 3.11934 | Sterimol/B2: 3.71565 | Sterimol/B3: 4.0825 | |||
| Sterimol/B4: 6.99598 | Sterimol/L: 18.8074 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.261 | Positive charged surface: 498.454 | Negative charged surface: 161.807 | Volume: 344.75 | |||
| Hydrophobic surface: 397.228 | Hydrophilic surface: 263.033 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
