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ACROSORGANICS-ZINC00407014

 MMsINC code: MMs00007862
Type: Neutral
Formula: C8H9BrO
SMILES:   Brc1ccc(OCC)cc1
InChI:   InChI=1/C8H9BrO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.063 g/mol  logS: -2.85286  SlogP: 2.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248923  Sterimol/B1: 2.3748  Sterimol/B2: 2.3762  Sterimol/B3: 3.71641
  Sterimol/B4: 3.98922  Sterimol/L: 12.5647 
 
 Surface and Volume Properties
  Accessible surface: 364.907  Positive charged surface: 177.457  Negative charged surface: 187.45  Volume: 163.125
  Hydrophobic surface: 334.411  Hydrophilic surface: 30.496
 
 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.