 |
 |
|
 |
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-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=255.098 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: 0.184789 | Sterimol/B1: 3.32511 | Sterimol/B2: 4.6722 | Sterimol/B3: 6.79784 | |||
| Sterimol/B4: 6.9103 | Sterimol/L: 17.1438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.238 | Positive charged surface: 424.301 | Negative charged surface: 183.937 | Volume: 351 | |||
| Hydrophobic surface: 367.561 | Hydrophilic surface: 240.677 | |||||
| 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 | ||||
|
