 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(CC)C)C(OC)=O |
| InChI: | InChI=1/C24H30N2O6/c1-4-16(2)21(23(29)31-3)26-22(28)20(14-17-10-12-19(27)13-11-17)25-24(30)32-15-18-8-6-5-7-9-18/h5-13,16,20-21,27H,4,14-15H2,1-3H3,(H,25,30)(H,26,28)/t16-,20+,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=92.8679 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.512 g/mol | logS: -4.90196 | SlogP: 3.19997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12959 | Sterimol/B1: 2.53685 | Sterimol/B2: 5.39462 | Sterimol/B3: 6.87695 | |||
| Sterimol/B4: 8.27038 | Sterimol/L: 18.2824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.542 | Positive charged surface: 491.51 | Negative charged surface: 263.032 | Volume: 429.25 | |||
| Hydrophobic surface: 569.694 | Hydrophilic surface: 184.848 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.