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PUBCHEM-ZINC05651039

 MMsINC code: MMs03337311
Type: Neutral
Formula: C6H10O2
SMILES:   OC(\C=C/C=O)CC
InChI:   InChI=1/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3-/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.45535  SlogP: 0.5124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155674  Sterimol/B1: 2.64759  Sterimol/B2: 2.9641  Sterimol/B3: 3.4479
  Sterimol/B4: 4.1215  Sterimol/L: 9.92826 
 
 Surface and Volume Properties
  Accessible surface: 302.634  Positive charged surface: 189.382  Negative charged surface: 113.252  Volume: 121.125
  Hydrophobic surface: 161.647  Hydrophilic surface: 140.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.