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PUBCHEM-ZINC05157486

MMsINC code: MMs03213937

Type: Neutral
Formula: C4H4O
SMILES:   O=CC=C=C
InChI:   InChI=1/C4H4O/c1-2-3-4-5/h3-4H,1H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=3.13118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 68.075 g/mol  logS: -0.31972  SlogP: 0.5264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0602018  Sterimol/B1: 2.41964  Sterimol/B2: 2.42057  Sterimol/B3: 2.86224
  Sterimol/B4: 3.18125  Sterimol/L: 8.5263 
 
 Surface and Volume Properties
  Accessible surface: 233.91  Positive charged surface: 114.802  Negative charged surface: 119.108  Volume: 76.375
  Hydrophobic surface: 124.687  Hydrophilic surface: 109.223
 
 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.