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OAKWOOD-ZINC04290224

 MMsINC code: MMs02550878
Type: Neutral
Formula: C11H5F3O3
SMILES:   FC(F)(F)C(=O)\C=C/1\OC(=O)c2c\1cccc2
InChI:   InChI=1/C11H5F3O3/c12-11(13,14)9(15)5-8-6-3-1-2-4-7(6)10(16)17-8/h1-5H/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.152 g/mol  logS: -4.19493  SlogP: 2.7492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138274  Sterimol/B1: 2.48882  Sterimol/B2: 2.63801  Sterimol/B3: 2.63814
  Sterimol/B4: 6.68543  Sterimol/L: 12.921 
 
 Surface and Volume Properties
  Accessible surface: 398.52  Positive charged surface: 142.922  Negative charged surface: 255.597  Volume: 183.875
  Hydrophobic surface: 191.436  Hydrophilic surface: 207.084
 
 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
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Ions/Tautomers related molecules: no related molecules available.