 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1c2c(C(O)=C3C(CC4C(O)(C(=O)\C(=C(/O)\N)\C(=O)C4[NH+](C)C) C3=O)C2O)c(O)cc1 |
| InChI: | InChI=1/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/p+1/b20-13+/t6-,7-,14+,15-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.6345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.866 g/mol | logS: -2.77421 | SlogP: -1.2133 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.197637 | Sterimol/B1: 2.07366 | Sterimol/B2: 4.42952 | Sterimol/B3: 5.71022 | |||
| Sterimol/B4: 6.63263 | Sterimol/L: 15.7277 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.404 | Positive charged surface: 370.597 | Negative charged surface: 221.807 | Volume: 382.5 | |||
| Hydrophobic surface: 313.284 | Hydrophilic surface: 279.12 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
