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PUBCHEM-ZINC05942173

 MMsINC code: MMs03454538
Type: Neutral
Formula: C8H6F2O3
SMILES:   FC(F)C(=O)\C=C(/O)\c1occc1
InChI:   InChI=1/C8H6F2O3/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-4,8,11H/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.129 g/mol  logS: -2.14937  SlogP: 2.4326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138648  Sterimol/B1: 2.11557  Sterimol/B2: 2.63179  Sterimol/B3: 3.6504
  Sterimol/B4: 3.8172  Sterimol/L: 12.2617 
 
 Surface and Volume Properties
  Accessible surface: 353.47  Positive charged surface: 151.251  Negative charged surface: 202.219  Volume: 150.25
  Hydrophobic surface: 203.735  Hydrophilic surface: 149.735
 
 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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Ions/Tautomers related molecules


MMs03454541
PUBCHEM-ZINC05942173


MMs03454539
PUBCHEM-ZINC05942173


MMs03454540
PUBCHEM-ZINC05942173


MMs03454542
PUBCHEM-ZINC05942173