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PUBCHEM-ZINC02598085

 MMsINC code: MMs02905646
Type: Neutral
Formula: C8H14O2
SMILES:   O=C(CCC(=O)CC)CC
InChI:   InChI=1/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.18757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.43534  SlogP: 1.7248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384979  Sterimol/B1: 2.37493  Sterimol/B2: 2.37566  Sterimol/B3: 2.80877
  Sterimol/B4: 3.45961  Sterimol/L: 13.555 
 
 Surface and Volume Properties
  Accessible surface: 365.591  Positive charged surface: 263.001  Negative charged surface: 102.591  Volume: 155.875
  Hydrophobic surface: 266.467  Hydrophilic surface: 99.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.