 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(C)(C)C)C(=O)N1CCC(CC1)(C(=O)NC(CC(O)=O)C(O)=O)c1ccccc1 |
| InChI: | InChI=1/C21H28N2O7/c1-20(2,3)30-19(29)23-11-9-21(10-12-23,14-7-5-4-6-8-14)18(28)22-15(17(26)27)13-16(24)25/h4-8,15H,9-13H2,1-3H3,(H,22,28)(H,24,25)(H,26,27)/t15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.462 g/mol | logS: -2.89261 | SlogP: 1.9994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.150744 | Sterimol/B1: 4.13192 | Sterimol/B2: 4.5289 | Sterimol/B3: 4.55173 | |||
| Sterimol/B4: 7.72582 | Sterimol/L: 15.5068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.392 | Positive charged surface: 446.081 | Negative charged surface: 219.311 | Volume: 390.375 | |||
| Hydrophobic surface: 428.391 | Hydrophilic surface: 237.001 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
