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PUBCHEM-ZINC05858663

MMsINC code: MMs03421192

Type: Neutral
Formula: C6H8O
SMILES:   O(CC)C=C=C=C
InChI:   InChI=1/C6H8O/c1-3-5-6-7-4-2/h6H,1,4H2,2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -0.28894  SlogP: 1.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255304  Sterimol/B1: 2.26141  Sterimol/B2: 2.37494  Sterimol/B3: 2.37494
  Sterimol/B4: 4.07039  Sterimol/L: 11.8579 
 
 Surface and Volume Properties
  Accessible surface: 309.8  Positive charged surface: 169.96  Negative charged surface: 139.839  Volume: 116.5
  Hydrophobic surface: 237.601  Hydrophilic surface: 72.199
 
 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.