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PUBCHEM-ZINC06116106

 MMsINC code: MMs03544988
Type: Neutral
Formula: C12H8Br2O
SMILES:   Brc1c(Oc2ccccc2)cccc1Br
InChI:   InChI=1/C12H8Br2O/c13-10-7-4-8-11(12(10)14)15-9-5-2-1-3-6-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.003 g/mol  logS: -5.34837  SlogP: 5.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104308  Sterimol/B1: 3.137  Sterimol/B2: 3.39576  Sterimol/B3: 3.53845
  Sterimol/B4: 5.41233  Sterimol/L: 13.5481 
 
 Surface and Volume Properties
  Accessible surface: 442.84  Positive charged surface: 164.473  Negative charged surface: 278.367  Volume: 230.25
  Hydrophobic surface: 442.84  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.