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PUBCHEM-ZINC06091799

 MMsINC code: MMs03537860
Type: Neutral
Formula: C8H4Br2O
SMILES:   Brc1c2occc2ccc1Br
InChI:   InChI=1/C8H4Br2O/c9-6-2-1-5-3-4-11-8(5)7(6)10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.927 g/mol  logS: -5.01099  SlogP: 3.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.44433e-07  Sterimol/B1: 2.16469  Sterimol/B2: 2.16774  Sterimol/B3: 2.5381
  Sterimol/B4: 6.71318  Sterimol/L: 11.0414 
 
 Surface and Volume Properties
  Accessible surface: 357.581  Positive charged surface: 98.5441  Negative charged surface: 252.652  Volume: 172.625
  Hydrophobic surface: 350.298  Hydrophilic surface: 7.283
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.