 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(ccc1OC)C1C2C(=NNC2=O)CC(O)(C)C1C(OCC=C)=O |
| InChI: | InChI=1/C20H24N2O6/c1-5-8-28-19(24)17-15(11-6-7-13(26-3)14(9-11)27-4)16-12(10-20(17,2)25)21-22-18(16)23/h5-7,9,15-17,25H,1,8,10H2,2-4H3,(H,22,23)/t15-,16-,17+,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=188.9 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.42 g/mol | logS: -2.82747 | SlogP: 1.3895 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.246584 | Sterimol/B1: 2.268 | Sterimol/B2: 3.00593 | Sterimol/B3: 7.51269 | |||
| Sterimol/B4: 9.1735 | Sterimol/L: 15.4354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.003 | Positive charged surface: 435.902 | Negative charged surface: 171.102 | Volume: 352.25 | |||
| Hydrophobic surface: 382.901 | Hydrophilic surface: 224.102 | |||||
| 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 | ||||
|
