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PUBCHEM-ZINC05469499

 MMsINC code: MMs03278796
Type: Neutral
Formula: C13H24O2
SMILES:   OC1(CCCC1)C(\C=C/OCC)CCC
InChI:   InChI=1/C13H24O2/c1-3-7-12(8-11-15-4-2)13(14)9-5-6-10-13/h8,11-12,14H,3-7,9-10H2,1-2H3/b11-8-/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -2.07869  SlogP: 3.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217362  Sterimol/B1: 2.016  Sterimol/B2: 2.85278  Sterimol/B3: 4.45826
  Sterimol/B4: 8.38163  Sterimol/L: 11.8122 
 
 Surface and Volume Properties
  Accessible surface: 474.204  Positive charged surface: 373.423  Negative charged surface: 100.78  Volume: 241.625
  Hydrophobic surface: 397.22  Hydrophilic surface: 76.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.