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ACROSORGANICS-ZINC01529195

MMsINC code: MMs00008824

Type: Neutral
Formula: C4H8O
SMILES:   O=CCCC
InChI:   InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=0.694336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.107 g/mol  logS: -0.34744  SlogP: 0.9854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161968  Sterimol/B1: 2.68991  Sterimol/B2: 2.71238  Sterimol/B3: 2.76386
  Sterimol/B4: 2.97043  Sterimol/L: 8.63464 
 
 Surface and Volume Properties
  Accessible surface: 244.593  Positive charged surface: 171.32  Negative charged surface: 73.273  Volume: 86.375
  Hydrophobic surface: 158.115  Hydrophilic surface: 86.478
 
 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.