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ACROSORGANICS-ZINC01586657

MMsINC code: MMs00009566

Type: Neutral
Formula: C4H8O
SMILES:   O(CC)C=C
InChI:   InChI=1/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=8.94837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.107 g/mol  logS: -0.20159  SlogP: 1.1664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569306  Sterimol/B1: 2.37478  Sterimol/B2: 2.37571  Sterimol/B3: 2.57782
  Sterimol/B4: 3.25297  Sterimol/L: 9.54582 
 
 Surface and Volume Properties
  Accessible surface: 259.765  Positive charged surface: 169.453  Negative charged surface: 90.3121  Volume: 87.75
  Hydrophobic surface: 188.117  Hydrophilic surface: 71.648
 
 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.