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PUBCHEM-ZINC06095048

 MMsINC code: MMs03541120
Type: Neutral
Formula: C8H5BrO
SMILES:   Brc1c2occc2ccc1
InChI:   InChI=1/C8H5BrO/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.031 g/mol  logS: -3.9206  SlogP: 3.1953  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.45795e-07  Sterimol/B1: 2.16527  Sterimol/B2: 2.16673  Sterimol/B3: 3.01732
  Sterimol/B4: 6.29256  Sterimol/L: 9.59572 
 
 Surface and Volume Properties
  Accessible surface: 330.532  Positive charged surface: 115.101  Negative charged surface: 208.772  Volume: 148.125
  Hydrophobic surface: 322.865  Hydrophilic surface: 7.667
 
 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.