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ACROSORGANICS-ZINC01850917

MMsINC code: MMs00012139

Type: Neutral
Formula: C4H6O
SMILES:   O(CC)C#C
InChI:   InChI=1/C4H6O/c1-3-5-4-2/h1H,4H2,2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.51868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 70.091 g/mol  logS: -0.91322  SlogP: 0.613608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688964  Sterimol/B1: 2.37472  Sterimol/B2: 2.37611  Sterimol/B3: 2.39504
  Sterimol/B4: 2.59133  Sterimol/L: 9.44977 
 
 Surface and Volume Properties
  Accessible surface: 249.938  Positive charged surface: 158.059  Negative charged surface: 91.8787  Volume: 84.875
  Hydrophobic surface: 216.339  Hydrophilic surface: 33.599
 
 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.