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APOLLO-ZINC02525565

 MMsINC code: MMs00052673
Type: Neutral
Formula: C6H5BrO2
SMILES:   BrCC(=O)c1occc1
InChI:   InChI=1/C6H5BrO2/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.008 g/mol  logS: -2.53489  SlogP: 1.8572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239171  Sterimol/B1: 2.37371  Sterimol/B2: 2.37639  Sterimol/B3: 3.36606
  Sterimol/B4: 3.63822  Sterimol/L: 11.1065 
 
 Surface and Volume Properties
  Accessible surface: 320.564  Positive charged surface: 122.065  Negative charged surface: 198.5  Volume: 135.625
  Hydrophobic surface: 188.897  Hydrophilic surface: 131.667
 
 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.