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PUBCHEM-ZINC05688567

 MMsINC code: MMs03349010
Type: Neutral
Formula: C8H9BrO
SMILES:   Brc1cc(CC)c(O)cc1
InChI:   InChI=1/C8H9BrO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.063 g/mol  logS: -2.78901  SlogP: 2.71707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11361  Sterimol/B1: 2.0805  Sterimol/B2: 3.3952  Sterimol/B3: 4.3866
  Sterimol/B4: 4.408  Sterimol/L: 10.2471 
 
 Surface and Volume Properties
  Accessible surface: 350.812  Positive charged surface: 167.218  Negative charged surface: 183.595  Volume: 159.5
  Hydrophobic surface: 286.809  Hydrophilic surface: 64.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.