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APOLLO-ZINC00158636

 MMsINC code: MMs00045008
Type: Neutral
Formula: C8H5BrO
SMILES:   Brc1cc2c(occ2)cc1
InChI:   InChI=1/C8H5BrO/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1308 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: 3.44298e-07  Sterimol/B1: 2.16523  Sterimol/B2: 2.16677  Sterimol/B3: 3.33301
  Sterimol/B4: 4.58731  Sterimol/L: 10.7696 
 
 Surface and Volume Properties
  Accessible surface: 330.175  Positive charged surface: 115.179  Negative charged surface: 208.91  Volume: 148.5
  Hydrophobic surface: 317.274  Hydrophilic surface: 12.901
 
 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.