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OAKWOOD-ZINC02572301

 MMsINC code: MMs02546441
Type: Neutral
Formula: C8H6Br2O2
SMILES:   Brc1cc(C(=O)CBr)c(O)cc1
InChI:   InChI=1/C8H6Br2O2/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3,11H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.942 g/mol  logS: -3.51176  SlogP: 2.7323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252107  Sterimol/B1: 2.31107  Sterimol/B2: 2.4358  Sterimol/B3: 4.71404
  Sterimol/B4: 4.98321  Sterimol/L: 11.6699 
 
 Surface and Volume Properties
  Accessible surface: 394.49  Positive charged surface: 132.42  Negative charged surface: 262.07  Volume: 188.5
  Hydrophobic surface: 231.937  Hydrophilic surface: 162.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.