 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])C(NC(=O)N1CCN(CC1)C(=O)NC(C(C)C)C(=O)[O-])C(C)C |
| InChI: | InChI=1/C16H28N4O6/c1-9(2)11(13(21)22)17-15(25)19-5-7-20(8-6-19)16(26)18-12(10(3)4)14(23)24/h9-12H,5-8H2,1-4H3,(H,17,25)(H,18,26)(H,21,22)(H,23,24)/p-2/t11-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.406 g/mol | logS: -1.52906 | SlogP: -2.4278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659014 | Sterimol/B1: 3.80192 | Sterimol/B2: 4.01172 | Sterimol/B3: 5.12918 | |||
| Sterimol/B4: 5.23716 | Sterimol/L: 17.7378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.569 | Positive charged surface: 401.403 | Negative charged surface: 220.166 | Volume: 345.5 | |||
| Hydrophobic surface: 352.948 | Hydrophilic surface: 268.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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 | ||||
|
