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PUBCHEM-ZINC05159518

MMsINC code: MMs03215341

Type: Neutral
Formula: C5H8O2
SMILES:   O=C(CCC=O)C
InChI:   InChI=1/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.11549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: 0.27436  SlogP: 0.5545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0931941  Sterimol/B1: 2.43871  Sterimol/B2: 2.50289  Sterimol/B3: 2.6025
  Sterimol/B4: 3.59506  Sterimol/L: 9.93918 
 
 Surface and Volume Properties
  Accessible surface: 278.917  Positive charged surface: 179.191  Negative charged surface: 99.7261  Volume: 105.125
  Hydrophobic surface: 177.914  Hydrophilic surface: 101.003
 
 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: no related molecules available.