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PUBCHEM-ZINC06117420

 MMsINC code: MMs03546439
Type: Neutral
Formula: C12H6Br2O2
SMILES:   Brc1c2Oc3c(Oc2ccc1Br)cccc3
InChI:   InChI=1/C12H6Br2O2/c13-7-5-6-10-12(11(7)14)16-9-4-2-1-3-8(9)15-10/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.986 g/mol  logS: -6.30906  SlogP: 5.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.1963e-07  Sterimol/B1: 2.16479  Sterimol/B2: 2.16821  Sterimol/B3: 3.46624
  Sterimol/B4: 5.92379  Sterimol/L: 13.4712 
 
 Surface and Volume Properties
  Accessible surface: 444.421  Positive charged surface: 166.898  Negative charged surface: 277.523  Volume: 226.625
  Hydrophobic surface: 444.421  Hydrophilic surface: 0
 
 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.