 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1c2c(C(O)=C3C(CC4C(O)(C(=O)C(C(=O)N)C(=O)C4N(C)C)C3=O)C2( O)C)c(O)cc1 |
| InChI: | InChI=1/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,13,15,26-27,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,13-,15+,21-,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=217.94 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.885 g/mol | logS: -3.22404 | SlogP: -0.0329 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.088412 | Sterimol/B1: 2.77243 | Sterimol/B2: 3.45538 | Sterimol/B3: 4.39433 | |||
| Sterimol/B4: 7.43973 | Sterimol/L: 16.0971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.927 | Positive charged surface: 388.119 | Negative charged surface: 226.808 | Volume: 388.75 | |||
| Hydrophobic surface: 321.297 | Hydrophilic surface: 293.63 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
