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PUBCHEM-ZINC05820552

 MMsINC code: MMs03399525
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)C(CCCCCC)CC#C
InChI:   InChI=1/C11H18O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h2,10H,3,5-9H2,1H3,(H,12,13)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.70209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.04674  SlogP: 2.68091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506133  Sterimol/B1: 2.57487  Sterimol/B2: 3.25013  Sterimol/B3: 3.6688
  Sterimol/B4: 3.9917  Sterimol/L: 15.684 
 
 Surface and Volume Properties
  Accessible surface: 441.278  Positive charged surface: 304.963  Negative charged surface: 136.315  Volume: 206.125
  Hydrophobic surface: 332.317  Hydrophilic surface: 108.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03399526
PUBCHEM-ZINC05820552