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CHEMSTAR-ZINC03850579

 MMsINC code: MMs01085773
Type: Neutral
Formula: C8H6Br2O2
SMILES:   Brc1cc2OCCOc2cc1Br
InChI:   InChI=1/C8H6Br2O2/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.942 g/mol  logS: -3.81526  SlogP: 2.9828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449713  Sterimol/B1: 2.56185  Sterimol/B2: 2.77769  Sterimol/B3: 2.99596
  Sterimol/B4: 5.32335  Sterimol/L: 10.9229 
 
 Surface and Volume Properties
  Accessible surface: 380.102  Positive charged surface: 168.695  Negative charged surface: 211.407  Volume: 185
  Hydrophobic surface: 359.017  Hydrophilic surface: 21.085
 
 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.