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PUBCHEM-ZINC05159267

 MMsINC code: MMs03215138
Type: Neutral
Formula: C10H9BrO
SMILES:   Brc1cc(ccc1)\C=C\C(=O)C
InChI:   InChI=1/C10H9BrO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-7H,1H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.085 g/mol  logS: -3.29336  SlogP: 3.0513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00895463  Sterimol/B1: 2.37471  Sterimol/B2: 2.3754  Sterimol/B3: 4.37066
  Sterimol/B4: 4.92981  Sterimol/L: 12.4383 
 
 Surface and Volume Properties
  Accessible surface: 397.617  Positive charged surface: 158.933  Negative charged surface: 238.684  Volume: 186.125
  Hydrophobic surface: 357.642  Hydrophilic surface: 39.975
 
 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.