 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | ClCCCC(=O)NC1C(C(C(OC)=O)C(O)=C(C(OC)=O)C1=O)c1ccccc1 |
| InChI: | InChI=1/C20H22ClNO7/c1-28-19(26)14-13(11-7-4-3-5-8-11)16(22-12(23)9-6-10-21)18(25)15(17(14)24)20(27)29-2/h3-5,7-8,13-14,16,24H,6,9-10H2,1-2H3,(H,22,23)/t13-,14+,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=136.982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.849 g/mol | logS: -3.55851 | SlogP: 1.631 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.279991 | Sterimol/B1: 2.53445 | Sterimol/B2: 2.54452 | Sterimol/B3: 8.73992 | |||
| Sterimol/B4: 9.86021 | Sterimol/L: 16.6449 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.726 | Positive charged surface: 450.965 | Negative charged surface: 220.761 | Volume: 371.125 | |||
| Hydrophobic surface: 463.176 | Hydrophilic surface: 208.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
