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PUBCHEM-ZINC02048603

 MMsINC code: MMs02865845
Type: Neutral
Formula: C11H22O2
SMILES:   O(CC(CCCCC)CCC)C=O
InChI:   InChI=1/C11H22O2/c1-3-5-6-8-11(7-4-2)9-13-10-12/h10-11H,3-9H2,1-2H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.71706  SlogP: 3.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624492  Sterimol/B1: 2.79741  Sterimol/B2: 3.05036  Sterimol/B3: 4.4546
  Sterimol/B4: 6.66246  Sterimol/L: 13.5093 
 
 Surface and Volume Properties
  Accessible surface: 464.84  Positive charged surface: 352.029  Negative charged surface: 112.811  Volume: 216.75
  Hydrophobic surface: 339.136  Hydrophilic surface: 125.704
 
 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.