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ACROSORGANICS-ZINC00388034

 MMsINC code: MMs00006799
Type: Neutral
Formula: C6H5BrO
SMILES:   Brc1cc(O)ccc1
InChI:   InChI=1/C6H5BrO/c7-5-2-1-3-6(8)4-5/h1-4,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.009 g/mol  logS: -2.11332  SlogP: 2.1547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146423  Sterimol/B1: 2.22006  Sterimol/B2: 2.2524  Sterimol/B3: 2.52013
  Sterimol/B4: 5.86402  Sterimol/L: 8.86075 
 
 Surface and Volume Properties
  Accessible surface: 300.583  Positive charged surface: 119.007  Negative charged surface: 181.576  Volume: 125.375
  Hydrophobic surface: 248.654  Hydrophilic surface: 51.929
 
 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.