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PUBCHEM-ZINC06094244

 MMsINC code: MMs03540409
Type: Neutral
Formula: C10H6Br2O
SMILES:   Brc1c2c(cccc2O)c(Br)cc1
InChI:   InChI=1/C10H6Br2O/c11-7-4-5-8(12)10-6(7)2-1-3-9(10)13/h1-5,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.965 g/mol  logS: -5.08159  SlogP: 4.0704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00751548  Sterimol/B1: 2.29375  Sterimol/B2: 2.31595  Sterimol/B3: 3.98155
  Sterimol/B4: 6.79218  Sterimol/L: 9.99458 
 
 Surface and Volume Properties
  Accessible surface: 383.029  Positive charged surface: 121.75  Negative charged surface: 250.208  Volume: 198.5
  Hydrophobic surface: 351.801  Hydrophilic surface: 31.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.