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


MAYBRIDGE-ZINC00140718

 MMsINC code: MMs02139440
Type: Neutral
Formula: C17H12ClF2NO2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(O)c1ccc(F)cc1
InChI:   InChI=1/C17H12ClF2NO2/c1-9-14(17(22)10-5-7-11(19)8-6-10)16(21-23-9)15-12(18)3-2-4-13(15)20/h2-8,17,22H,1H3/t17-/m0/s1

Download   format file 
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)=83.4457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.737 g/mol  logS: -5.60297  SlogP: 4.75882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177603  Sterimol/B1: 2.24599  Sterimol/B2: 4.38875  Sterimol/B3: 4.41811
  Sterimol/B4: 7.85305  Sterimol/L: 13.1026 
 
 Surface and Volume Properties
  Accessible surface: 503.373  Positive charged surface: 201.014  Negative charged surface: 302.359  Volume: 282
  Hydrophobic surface: 453.274  Hydrophilic surface: 50.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.