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PUBCHEM-ZINC05821749

 MMsINC code: MMs03400788
Type: Neutral
Formula: C12H24O
SMILES:   O=CC(CCC(CCCC)CC)C
InChI:   InChI=1/C12H24O/c1-4-6-7-12(5-2)9-8-11(3)10-13/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.323 g/mol  logS: -4.15575  SlogP: 3.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0743936  Sterimol/B1: 2.57008  Sterimol/B2: 3.291  Sterimol/B3: 3.85787
  Sterimol/B4: 6.78513  Sterimol/L: 13.5875 
 
 Surface and Volume Properties
  Accessible surface: 458.104  Positive charged surface: 335.235  Negative charged surface: 122.869  Volume: 222.875
  Hydrophobic surface: 336.476  Hydrophilic surface: 121.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.