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PUBCHEM-ZINC05307736

 MMsINC code: MMs03236061
Type: Neutral
Formula: C9H16O2
SMILES:   OC(C(=O)\C=C\CCC)(C)C
InChI:   InChI=1/C9H16O2/c1-4-5-6-7-8(10)9(2,3)11/h6-7,11H,4-5H2,1-3H3/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.23084  SlogP: 1.6827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0832103  Sterimol/B1: 3.24822  Sterimol/B2: 3.25357  Sterimol/B3: 3.32056
  Sterimol/B4: 3.62616  Sterimol/L: 13.0861 
 
 Surface and Volume Properties
  Accessible surface: 393.939  Positive charged surface: 266.901  Negative charged surface: 127.038  Volume: 176.25
  Hydrophobic surface: 260.976  Hydrophilic surface: 132.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.