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PUBCHEM-ZINC05514558

 MMsINC code: MMs03294090
Type: Neutral
Formula: C8H14O2
SMILES:   OC(\C=C/C=O)CCCC
InChI:   InChI=1/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3/b6-4-/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.48579  SlogP: 1.2926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0980744  Sterimol/B1: 3.13215  Sterimol/B2: 3.31581  Sterimol/B3: 3.35916
  Sterimol/B4: 3.9191  Sterimol/L: 12.1348 
 
 Surface and Volume Properties
  Accessible surface: 364.054  Positive charged surface: 244.518  Negative charged surface: 119.536  Volume: 157.5
  Hydrophobic surface: 222.785  Hydrophilic surface: 141.269
 
 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.