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OAKWOOD-ZINC04243709

 MMsINC code: MMs02548982
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3032 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: 0.0319024  Sterimol/B1: 2.06921  Sterimol/B2: 3.3423  Sterimol/B3: 3.45286
  Sterimol/B4: 4.09857  Sterimol/L: 14.5471 
 
 Surface and Volume Properties
  Accessible surface: 430.807  Positive charged surface: 215.257  Negative charged surface: 215.55  Volume: 204.625
  Hydrophobic surface: 267.782  Hydrophilic surface: 163.025
 
 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
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Parent related molecule:


MMs02548980
OAKWOOD-ZINC04243709