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PUBCHEM-ZINC05761876

MMsINC code: MMs03375194

Type: Neutral
Formula: C9H16O2
SMILES:   O(C(=O)CC\C=C\CC)CC
InChI:   InChI=1/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=5.31861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.05851  SlogP: 2.2959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468424  Sterimol/B1: 2.28186  Sterimol/B2: 2.56583  Sterimol/B3: 3.42146
  Sterimol/B4: 4.72102  Sterimol/L: 14.9489 
 
 Surface and Volume Properties
  Accessible surface: 413.905  Positive charged surface: 305.389  Negative charged surface: 108.516  Volume: 177.375
  Hydrophobic surface: 309.697  Hydrophilic surface: 104.208
 
 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.