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OAKWOOD-ZINC02525310

 MMsINC code: MMs02544289
Type: Neutral
Formula: C8H4BrF3O
SMILES:   Brc1ccc(OC(F)=C(F)F)cc1
InChI:   InChI=1/C8H4BrF3O/c9-5-1-3-6(4-2-5)13-8(12)7(10)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.017 g/mol  logS: -4.15403  SlogP: 4.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584803  Sterimol/B1: 2.27328  Sterimol/B2: 2.63122  Sterimol/B3: 3.39795
  Sterimol/B4: 4.85572  Sterimol/L: 12.5915 
 
 Surface and Volume Properties
  Accessible surface: 376.068  Positive charged surface: 116.674  Negative charged surface: 259.394  Volume: 168.125
  Hydrophobic surface: 342.95  Hydrophilic surface: 33.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.