 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(ccc1OC)C1C2C(=NNC2=O)CC(O)(C)C1C(OCC)=O |
| InChI: | InChI=1/C19H24N2O6/c1-5-27-18(23)16-14(10-6-7-12(25-3)13(8-10)26-4)15-11(9-19(16,2)24)20-21-17(15)22/h6-8,14-16,24H,5,9H2,1-4H3,(H,21,22)/t14-,15-,16-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=191.795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.409 g/mol | logS: -2.65845 | SlogP: 1.2234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186614 | Sterimol/B1: 3.02175 | Sterimol/B2: 4.9175 | Sterimol/B3: 5.33608 | |||
| Sterimol/B4: 6.49774 | Sterimol/L: 16.4682 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.078 | Positive charged surface: 428.499 | Negative charged surface: 148.579 | Volume: 341 | |||
| Hydrophobic surface: 403.95 | Hydrophilic surface: 173.128 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
