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PUBCHEM-ZINC02019194

 MMsINC code: MMs02854858
Type: Neutral
Formula: C6H5BrO2
SMILES:   Brc1cccc(O)c1O
InChI:   InChI=1/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.008 g/mol  logS: -1.75137  SlogP: 1.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231565  Sterimol/B1: 2.1004  Sterimol/B2: 2.35292  Sterimol/B3: 3.15995
  Sterimol/B4: 6.21586  Sterimol/L: 7.94135 
 
 Surface and Volume Properties
  Accessible surface: 310.013  Positive charged surface: 133.891  Negative charged surface: 176.122  Volume: 132
  Hydrophobic surface: 220.425  Hydrophilic surface: 89.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.