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PUBCHEM-ZINC06076227

 MMsINC code: MMs03528980
Type: Neutral
Formula: C11H11BrO2
SMILES:   Br\C(=C/c1ccccc1)\C(OCC)=O
InChI:   InChI=1/C11H11BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.111 g/mol  logS: -3.75872  SlogP: 3.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702935  Sterimol/B1: 2.7171  Sterimol/B2: 3.26025  Sterimol/B3: 3.33476
  Sterimol/B4: 6.22491  Sterimol/L: 12.4423 
 
 Surface and Volume Properties
  Accessible surface: 434.81  Positive charged surface: 227.48  Negative charged surface: 207.33  Volume: 210.5
  Hydrophobic surface: 395.458  Hydrophilic surface: 39.352
 
 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.