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NCID-ZINC01583785

 MMsINC code: MMs02240579
Type: Neutral
Formula: C12H6Br4O
SMILES:   Brc1cc(Br)ccc1Oc1ccc(Br)cc1Br
InChI:   InChI=1/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.795 g/mol  logS: -7.52915  SlogP: 6.5289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143894  Sterimol/B1: 2.42223  Sterimol/B2: 4.33247  Sterimol/B3: 5.14707
  Sterimol/B4: 6.12205  Sterimol/L: 14.6113 
 
 Surface and Volume Properties
  Accessible surface: 522.391  Positive charged surface: 105.776  Negative charged surface: 416.615  Volume: 285.75
  Hydrophobic surface: 522.391  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: 0
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Ions/Tautomers related molecules: no related molecules available.