 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)CC(C)C)CC |
| InChI: | InChI=1/C22H34N2O5/c1-7-28-20(26)18(13-15(2)3)23-19(25)17(14-16-11-9-8-10-12-16)24-21(27)29-22(4,5)6/h8-12,15,17-18H,7,13-14H2,1-6H3,(H,23,25)(H,24,27)/t17-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=96.5114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.523 g/mol | logS: -5.1183 | SlogP: 3.21637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0875209 | Sterimol/B1: 2.27397 | Sterimol/B2: 6.01765 | Sterimol/B3: 6.03294 | |||
| Sterimol/B4: 7.08752 | Sterimol/L: 16.7601 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.082 | Positive charged surface: 496.752 | Negative charged surface: 236.33 | Volume: 412.25 | |||
| Hydrophobic surface: 540.823 | Hydrophilic surface: 192.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.