 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C(O)C)C(=O)N |
| InChI: | InChI=1/C21H25N3O6/c1-13(25)18(24-21(29)30-12-15-5-3-2-4-6-15)20(28)23-17(19(22)27)11-14-7-9-16(26)10-8-14/h2-10,13,17-18,25-26H,11-12H2,1H3,(H2,22,27)(H,23,28)(H,24,29)/t13-,17+,18+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=88.9043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.446 g/mol | logS: -3.65105 | SlogP: 0.84697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109232 | Sterimol/B1: 2.14 | Sterimol/B2: 3.32255 | Sterimol/B3: 6.85596 | |||
| Sterimol/B4: 8.62638 | Sterimol/L: 17.629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.549 | Positive charged surface: 440.144 | Negative charged surface: 268.404 | Volume: 387.5 | |||
| Hydrophobic surface: 442.787 | Hydrophilic surface: 265.762 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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.