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PUBCHEM-ZINC05309590

 MMsINC code: MMs03236700
Type: Neutral
Formula: C13H24O
SMILES:   OC1(CCCCC1)C(CCCC)C=C
InChI:   InChI=1/C13H24O/c1-3-5-9-12(4-2)13(14)10-7-6-8-11-13/h4,12,14H,2-3,5-11H2,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -3.29817  SlogP: 3.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091582  Sterimol/B1: 2.83672  Sterimol/B2: 3.60979  Sterimol/B3: 3.66241
  Sterimol/B4: 6.00063  Sterimol/L: 13.673 
 
 Surface and Volume Properties
  Accessible surface: 441.526  Positive charged surface: 340.01  Negative charged surface: 101.516  Volume: 229.5
  Hydrophobic surface: 370.146  Hydrophilic surface: 71.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.