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ACROSORGANICS-ZINC00404306

 MMsINC code: MMs00007680
Type: Neutral
Formula: C7H7BrO
SMILES:   Brc1ccc(OC)cc1
InChI:   InChI=1/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.036 g/mol  logS: -2.52565  SlogP: 2.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211287  Sterimol/B1: 2.37448  Sterimol/B2: 2.37465  Sterimol/B3: 3.85149
  Sterimol/B4: 3.96767  Sterimol/L: 11.326 
 
 Surface and Volume Properties
  Accessible surface: 332.714  Positive charged surface: 165.219  Negative charged surface: 167.495  Volume: 144.25
  Hydrophobic surface: 322.323  Hydrophilic surface: 10.391
 
 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.