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PUBCHEM-ZINC05946201

 MMsINC code: MMs03456011
Type: Neutral
Formula: C11H12O2
SMILES:   OCCC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C11H12O2/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-7,12H,8-9H2/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.215 g/mol  logS: -1.87499  SlogP: 1.6513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0103233  Sterimol/B1: 2.37403  Sterimol/B2: 2.37698  Sterimol/B3: 3.45467
  Sterimol/B4: 4.36596  Sterimol/L: 14.6005 
 
 Surface and Volume Properties
  Accessible surface: 407.029  Positive charged surface: 240.545  Negative charged surface: 166.484  Volume: 183.625
  Hydrophobic surface: 323.216  Hydrophilic surface: 83.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.