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OAKWOOD-ZINC02567282

 MMsINC code: MMs02546314
Type: Neutral
Formula: C5H3BrO2
SMILES:   Brc1cc(oc1)C=O
InChI:   InChI=1/C5H3BrO2/c6-4-1-5(2-7)8-3-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.981 g/mol  logS: -2.23295  SlogP: 1.8546  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.83221e-07  Sterimol/B1: 2.16549  Sterimol/B2: 2.16651  Sterimol/B3: 2.54019
  Sterimol/B4: 4.14163  Sterimol/L: 9.8484 
 
 Surface and Volume Properties
  Accessible surface: 288.985  Positive charged surface: 99.5975  Negative charged surface: 189.387  Volume: 115.875
  Hydrophobic surface: 210.996  Hydrophilic surface: 77.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.