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PUBCHEM-ZINC02046274

 MMsINC code: MMs02864919
Type: Neutral
Formula: C13H26O2
SMILES:   O(CC(CCCCCC)CCCC)C=O
InChI:   InChI=1/C13H26O2/c1-3-5-7-8-10-13(9-6-4-2)11-15-12-14/h12-13H,3-11H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.349 g/mol  logS: -4.7475  SlogP: 3.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476124  Sterimol/B1: 2.58021  Sterimol/B2: 3.22678  Sterimol/B3: 4.3335
  Sterimol/B4: 7.64171  Sterimol/L: 15.4844 
 
 Surface and Volume Properties
  Accessible surface: 523.425  Positive charged surface: 403.574  Negative charged surface: 119.852  Volume: 251.5
  Hydrophobic surface: 399.333  Hydrophilic surface: 124.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.