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PUBCHEM-ZINC05765113

 MMsINC code: MMs03378647
Type: Neutral
Formula: C8H8Br2O
SMILES:   Brc1c(C)c(cc(Br)c1O)C
InChI:   InChI=1/C8H8Br2O/c1-4-3-6(9)8(11)7(10)5(4)2/h3,11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.959 g/mol  logS: -3.8381  SlogP: 3.53404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479137  Sterimol/B1: 2.02887  Sterimol/B2: 2.56137  Sterimol/B3: 3.2483
  Sterimol/B4: 6.40555  Sterimol/L: 9.50671 
 
 Surface and Volume Properties
  Accessible surface: 375.523  Positive charged surface: 136.165  Negative charged surface: 239.358  Volume: 184.25
  Hydrophobic surface: 341.549  Hydrophilic surface: 33.974
 
 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.