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


OAKWOOD-ZINC02521382

 MMsINC code: MMs02544197
Type: Ionized
Formula: C12H7ClFO4-
SMILES:   Clc1cc(OCc2oc(cc2)C(=O)[O-])ccc1F
InChI:   InChI=1/C12H8ClFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)/p-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)=46.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.635 g/mol  logS: -4.36677  SlogP: 2.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197  Sterimol/B1: 2.43915  Sterimol/B2: 2.45238  Sterimol/B3: 3.05057
  Sterimol/B4: 6.06173  Sterimol/L: 15.4959 
 
 Surface and Volume Properties
  Accessible surface: 468.189  Positive charged surface: 175.889  Negative charged surface: 292.3  Volume: 216.5
  Hydrophobic surface: 354.566  Hydrophilic surface: 113.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02544196
OAKWOOD-ZINC02521382