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NCID-ZINC04726476

MMsINC code: MMs02398442

Type: Neutral
Formula: C4H6O
SMILES:   O=C\C=C/C
InChI:   InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=10.1538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 70.091 g/mol  logS: -0.44972  SlogP: 0.7614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065671  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 2.54762
  Sterimol/B4: 3.70361  Sterimol/L: 8.30925 
 
 Surface and Volume Properties
  Accessible surface: 232.898  Positive charged surface: 133.721  Negative charged surface: 99.177  Volume: 81.75
  Hydrophobic surface: 148.509  Hydrophilic surface: 84.389
 
 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.