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PUBCHEM-ZINC04557336

 MMsINC code: MMs03133884
Type: Neutral
Formula: C12H6Br2O
SMILES:   Brc1c2oc3c(c2ccc1)cccc3Br
InChI:   InChI=1/C12H6Br2O/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)15-11(7)9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.987 g/mol  logS: -6.85767  SlogP: 5.111  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.29453e-07  Sterimol/B1: 2.16535  Sterimol/B2: 2.16684  Sterimol/B3: 2.86436
  Sterimol/B4: 6.31262  Sterimol/L: 11.9079 
 
 Surface and Volume Properties
  Accessible surface: 434.489  Positive charged surface: 132.766  Negative charged surface: 289.253  Volume: 223.5
  Hydrophobic surface: 432.585  Hydrophilic surface: 1.904
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.