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


APOLLO-ZINC02574999

 MMsINC code: MMs00054984
Type: Neutral
Formula: C9H5ClF2O2
SMILES:   Clc1ccc(F)c(\C=C\C(O)=O)c1F
InChI:   InChI=1/C9H5ClF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+

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)=24.4954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.586 g/mol  logS: -3.18435  SlogP: 2.716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333234  Sterimol/B1: 2.46273  Sterimol/B2: 2.50612  Sterimol/B3: 2.75768
  Sterimol/B4: 5.63388  Sterimol/L: 12.3335 
 
 Surface and Volume Properties
  Accessible surface: 376.884  Positive charged surface: 147.965  Negative charged surface: 228.919  Volume: 167.375
  Hydrophobic surface: 274.758  Hydrophilic surface: 102.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00054985
APOLLO-ZINC02574999