logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC02147498

 MMsINC code: MMs00703122
Type: Neutral
Formula: C20H16F2O5
SMILES:   Fc1cc(F)ccc1COc1ccc2c(OC(=O)C(CC(O)=O)=C2C)c1C
InChI:   InChI=1/C20H16F2O5/c1-10-14-5-6-17(26-9-12-3-4-13(21)7-16(12)22)11(2)19(14)27-20(25)15(10)8-18(23)24/h3-7H,8-9H2,1-2H3,(H,23,24)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=82.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.339 g/mol  logS: -5.55746  SlogP: 4.28582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207077  Sterimol/B1: 2.1647  Sterimol/B2: 2.36689  Sterimol/B3: 3.92803
  Sterimol/B4: 6.73266  Sterimol/L: 19.2295 
 
 Surface and Volume Properties
  Accessible surface: 591.837  Positive charged surface: 315.575  Negative charged surface: 276.262  Volume: 324.375
  Hydrophobic surface: 451.69  Hydrophilic surface: 140.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00703123
CHEMBRIDGE-ZINC02147498