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


APOLLO-ZINC02382120

 MMsINC code: MMs00051748
Type: Ionized
Formula: C9H4ClF2O2-
SMILES:   Clc1c(\C=C\C(=O)[O-])c(F)ccc1F
InChI:   InChI=1/C9H5ClF2O2/c10-9-5(1-4-8(13)14)6(11)2-3-7(9)12/h1-4H,(H,13,14)/p-1/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)=28.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.578 g/mol  logS: -3.4448  SlogP: 1.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395913  Sterimol/B1: 2.39912  Sterimol/B2: 2.4983  Sterimol/B3: 2.83504
  Sterimol/B4: 6.27682  Sterimol/L: 11.7445 
 
 Surface and Volume Properties
  Accessible surface: 368.153  Positive charged surface: 124.874  Negative charged surface: 243.279  Volume: 165.875
  Hydrophobic surface: 260.338  Hydrophilic surface: 107.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs00051747
APOLLO-ZINC02382120