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


COMGENEX-ZINC06776716

 MMsINC code: MMs01208967
Type: Neutral
Formula: C18H13ClF3NO2
SMILES:   Clc1cc2c([nH]cc2C(CC(O)=O)c2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C18H13ClF3NO2/c19-12-4-5-16-14(7-12)15(9-23-16)13(8-17(24)25)10-2-1-3-11(6-10)18(20,21)22/h1-7,9,13,23H,8H2,(H,24,25)/t13-/m1/s1

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)=68.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.754 g/mol  logS: -5.02087  SlogP: 5.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261902  Sterimol/B1: 2.64044  Sterimol/B2: 5.34195  Sterimol/B3: 5.38997
  Sterimol/B4: 6.25609  Sterimol/L: 13.9458 
 
 Surface and Volume Properties
  Accessible surface: 557.464  Positive charged surface: 225.063  Negative charged surface: 330.168  Volume: 301.875
  Hydrophobic surface: 335.582  Hydrophilic surface: 221.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01208968
COMGENEX-ZINC06776716