 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)N1CCCC1C(=O)[O-])C |
| InChI: | InChI=1/C18H31N3O6/c1-10(2)13(20-17(26)27-18(4,5)6)14(22)19-11(3)15(23)21-9-7-8-12(21)16(24)25/h10-13H,7-9H2,1-6H3,(H,19,22)(H,20,26)(H,24,25)/p-1/t11-,12-,13+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.9399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.453 g/mol | logS: -2.92734 | SlogP: -0.2187 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0740218 | Sterimol/B1: 2.61983 | Sterimol/B2: 3.29149 | Sterimol/B3: 5.18074 | |||
| Sterimol/B4: 7.45308 | Sterimol/L: 18.2345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.505 | Positive charged surface: 444.352 | Negative charged surface: 232.154 | Volume: 374 | |||
| Hydrophobic surface: 411.666 | Hydrophilic surface: 264.839 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
