 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O5/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/p-1/t18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=54.0379 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.451 g/mol | logS: -4.59681 | SlogP: 1.68117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0949996 | Sterimol/B1: 2.52733 | Sterimol/B2: 3.06857 | Sterimol/B3: 4.50626 | |||
| Sterimol/B4: 10.5234 | Sterimol/L: 17.56 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.349 | Positive charged surface: 403.665 | Negative charged surface: 295.684 | Volume: 390.5 | |||
| Hydrophobic surface: 527.091 | Hydrophilic surface: 172.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
