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PUBCHEM-ZINC00400041

 MMsINC code: MMs02675374
Type: Neutral
Formula: C7H6Br2O
SMILES:   Brc1cccc(Br)c1OC
InChI:   InChI=1/C7H6Br2O/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.932 g/mol  logS: -3.61604  SlogP: 3.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532068  Sterimol/B1: 2.09731  Sterimol/B2: 2.98806  Sterimol/B3: 5.00523
  Sterimol/B4: 5.00741  Sterimol/L: 9.97425 
 
 Surface and Volume Properties
  Accessible surface: 353.747  Positive charged surface: 136.222  Negative charged surface: 217.525  Volume: 171.875
  Hydrophobic surface: 346.3  Hydrophilic surface: 7.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.