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ACROSORGANICS-ZINC00895304

MMsINC code: MMs00008161

Type: Neutral
Formula: C5H8O
SMILES:   O=C1CCCC1
InChI:   InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.32142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.118 g/mol  logS: -0.23811  SlogP: 1.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326953  Sterimol/B1: 2.27538  Sterimol/B2: 2.56955  Sterimol/B3: 3.011
  Sterimol/B4: 5.25045  Sterimol/L: 6.92699 
 
 Surface and Volume Properties
  Accessible surface: 250.584  Positive charged surface: 170.695  Negative charged surface: 79.8884  Volume: 91.875
  Hydrophobic surface: 200.616  Hydrophilic surface: 49.968
 
 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.