 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(=O)CNC(OC(C)(C)C)=O)C)Cc1ccccc 1 |
| InChI: | InChI=1/C26H33N3O6/c1-18(28-22(30)16-27-25(33)35-26(2,3)4)23(31)29-21(15-19-11-7-5-8-12-19)24(32)34-17-20-13-9-6-10-14-20/h5-14,18,21H,15-17H2,1-4H3,(H,27,33)(H,28,30)(H,29,31)/t18-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=110.686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.565 g/mol | logS: -5.49935 | SlogP: 2.75307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0507338 | Sterimol/B1: 2.04945 | Sterimol/B2: 4.82893 | Sterimol/B3: 5.86547 | |||
| Sterimol/B4: 7.09493 | Sterimol/L: 24.8657 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.169 | Positive charged surface: 535.19 | Negative charged surface: 305.979 | Volume: 470.875 | |||
| Hydrophobic surface: 621.879 | Hydrophilic surface: 219.29 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.