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PUBCHEM-ZINC05820555

 MMsINC code: MMs03399530
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CCCCCC)CC)C(=O)C
InChI:   InChI=1/C11H22O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h11H,4-9H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.12491  SlogP: 3.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050668  Sterimol/B1: 2.81002  Sterimol/B2: 3.15864  Sterimol/B3: 4.23178
  Sterimol/B4: 4.7777  Sterimol/L: 14.5209 
 
 Surface and Volume Properties
  Accessible surface: 460.143  Positive charged surface: 345.695  Negative charged surface: 114.448  Volume: 215.125
  Hydrophobic surface: 390.508  Hydrophilic surface: 69.635
 
 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.