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ACROSORGANICS-ZINC00395544

 MMsINC code: MMs00007469
Type: Neutral
Formula: C8H9BrO
SMILES:   Brc1ccccc1CCO
InChI:   InChI=1/C8H9BrO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.063 g/mol  logS: -2.30776  SlogP: 1.98387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914889  Sterimol/B1: 2.50092  Sterimol/B2: 2.52768  Sterimol/B3: 3.02552
  Sterimol/B4: 6.09649  Sterimol/L: 10.8129 
 
 Surface and Volume Properties
  Accessible surface: 349.223  Positive charged surface: 173.192  Negative charged surface: 176.03  Volume: 160.25
  Hydrophobic surface: 294.902  Hydrophilic surface: 54.321
 
 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.