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PUBCHEM-ZINC05178380

MMsINC code: MMs03220816

Type: Neutral
Formula: C3H4O2
SMILES:   O=CCC=O
InChI:   InChI=1/C3H4O2/c4-2-1-3-5/h2-3H,1H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.833675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.063 g/mol  logS: 0.46244  SlogP: -0.2257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260671  Sterimol/B1: 2.11535  Sterimol/B2: 2.41892  Sterimol/B3: 2.42074
  Sterimol/B4: 3.10543  Sterimol/L: 7.81665 
 
 Surface and Volume Properties
  Accessible surface: 220.851  Positive charged surface: 135.048  Negative charged surface: 85.8027  Volume: 68.75
  Hydrophobic surface: 89.8761  Hydrophilic surface: 130.9749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03220817
PUBCHEM-ZINC05178380


MMs03220818
PUBCHEM-ZINC05178380