 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N(CC(=O)[O-])C)C |
| InChI: | InChI=1/C17H30N4O6/c1-9(2)14(19-15(25)13(18)10(3)22)17(27)21-7-5-6-11(21)16(26)20(4)8-12(23)24/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,25)(H,23,24)/p-1/t10-,11+,13-,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.5236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.441 g/mol | logS: -1.25172 | SlogP: -2.9654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.294757 | Sterimol/B1: 3.60336 | Sterimol/B2: 4.08114 | Sterimol/B3: 6.81134 | |||
| Sterimol/B4: 7.5804 | Sterimol/L: 13.2361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.35 | Positive charged surface: 419.943 | Negative charged surface: 192.407 | Volume: 363 | |||
| Hydrophobic surface: 364.389 | Hydrophilic surface: 247.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| 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 | ||||
|
