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


OAKWOOD-ZINC04243709

 MMsINC code: MMs02548983
Type: Tautomer
Formula: C12H12F2O2
SMILES:   FC(F)/C(/O)=C/C(=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/h3-7,12,16H,2H2,1H3/b11-7-

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)=67.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.222 g/mol  logS: -3.38694  SlogP: 3.55857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0325645  Sterimol/B1: 2.07582  Sterimol/B2: 3.02493  Sterimol/B3: 3.46526
  Sterimol/B4: 4.62128  Sterimol/L: 14.4168 
 
 Surface and Volume Properties
  Accessible surface: 433.713  Positive charged surface: 215.983  Negative charged surface: 217.729  Volume: 204.75
  Hydrophobic surface: 261.623  Hydrophilic surface: 172.09
 
 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:  
   
Parent related molecule:


MMs02548980
OAKWOOD-ZINC04243709