 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(NC(=O)C([NH3+])C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NCC(=O)[O- ])C |
| InChI: | InChI=1/C17H33N5O6/c1-9(2)13(19)16(27)22-14(10(3)23)17(28)21-11(6-4-5-7-18)15(26)20-8-12(24)25/h9-11,13-14,23H,4-8,18-19H2,1-3H3,(H,20,26)(H,21,28)(H,22,27)(H,24,25)/p+1/t10-,11+,13-,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.7211 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.488 g/mol | logS: -1.15921 | SlogP: -5.1184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920146 | Sterimol/B1: 4.46022 | Sterimol/B2: 4.52031 | Sterimol/B3: 6.19679 | |||
| Sterimol/B4: 8.79334 | Sterimol/L: 15.876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.176 | Positive charged surface: 504.759 | Negative charged surface: 201.417 | Volume: 392.625 | |||
| Hydrophobic surface: 315.77 | Hydrophilic surface: 390.406 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
