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


OAKWOOD-ZINC04243709

 MMsINC code: MMs02548981
Type: Tautomer
Formula: C12H12F2O2
SMILES:   FC(F)C(=O)CC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C12H12F2O2/c1-2-8-3-5-9(6-4-8)10(15)7-11(16)12(13)14/h3-6,12H,2,7H2,1H3

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)=54.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.222 g/mol  logS: -3.42031  SlogP: 3.07587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035384  Sterimol/B1: 2.07876  Sterimol/B2: 3.02089  Sterimol/B3: 3.46438
  Sterimol/B4: 4.6286  Sterimol/L: 14.9622 
 
 Surface and Volume Properties
  Accessible surface: 430.145  Positive charged surface: 227.244  Negative charged surface: 202.901  Volume: 206.125
  Hydrophobic surface: 266.144  Hydrophilic surface: 164.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs02548980
OAKWOOD-ZINC04243709