 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C[NH3+])CC(C)C)C)C)C(=O)NC (C(=O)N)C |
| InChI: | InChI=1/C20H37N7O7/c1-9(2)6-13(26-15(29)7-21)19(33)25-11(4)17(31)24-12(5)18(32)27-14(8-28)20(34)23-10(3)16(22)30/h9-14,28H,6-8,21H2,1-5H3,(H2,22,30)(H,23,34)(H,24,31)(H,25,33)(H,26,29)(H,27,32)/p+1/t10-,11-,12-,13+,14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.9323 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.566 g/mol | logS: -2.73743 | SlogP: -4.7643 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0303302 | Sterimol/B1: 2.25014 | Sterimol/B2: 2.32787 | Sterimol/B3: 5.36203 | |||
| Sterimol/B4: 7.17162 | Sterimol/L: 25.5677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 849.344 | Positive charged surface: 594.692 | Negative charged surface: 254.652 | Volume: 465.375 | |||
| Hydrophobic surface: 380.959 | Hydrophilic surface: 468.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
