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PUBCHEM-ZINC03623509

 MMsINC code: MMs03025056
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CCC)C)C(=O)CCCCC
InChI:   InChI=1/C11H22O2/c1-4-6-7-9-11(12)13-10(3)8-5-2/h10H,4-9H2,1-3H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.12491  SlogP: 3.2985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435128  Sterimol/B1: 2.8626  Sterimol/B2: 3.12476  Sterimol/B3: 3.92285
  Sterimol/B4: 5.12468  Sterimol/L: 15.5964 
 
 Surface and Volume Properties
  Accessible surface: 468.525  Positive charged surface: 355.006  Negative charged surface: 113.519  Volume: 217.875
  Hydrophobic surface: 374.063  Hydrophilic surface: 94.462
 
 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.