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ACROSORGANICS-ZINC02039887

MMsINC code: MMs00012662

Type: Neutral
Formula: C6H8O
SMILES:   O=C1CCC=C1C
InChI:   InChI=1/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -0.35734  SlogP: 1.2956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102785  Sterimol/B1: 2.38322  Sterimol/B2: 2.5121  Sterimol/B3: 3.62069
  Sterimol/B4: 4.06696  Sterimol/L: 7.74871 
 
 Surface and Volume Properties
  Accessible surface: 272.216  Positive charged surface: 170.347  Negative charged surface: 101.87  Volume: 104.875
  Hydrophobic surface: 208.278  Hydrophilic surface: 63.938
 
 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.