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ACROSORGANICS-ZINC00339095

 MMsINC code: MMs00006776
Type: Neutral
Formula: C8H9BrO
SMILES:   Brc1c(cc(O)cc1C)C
InChI:   InChI=1/C8H9BrO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.063 g/mol  logS: -2.43426  SlogP: 2.77154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491326  Sterimol/B1: 2.49965  Sterimol/B2: 2.52223  Sterimol/B3: 3.98803
  Sterimol/B4: 5.96259  Sterimol/L: 9.49645 
 
 Surface and Volume Properties
  Accessible surface: 342.808  Positive charged surface: 169.76  Negative charged surface: 173.048  Volume: 158.25
  Hydrophobic surface: 291.606  Hydrophilic surface: 51.202
 
 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.