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PUBCHEM-ZINC05758713

MMsINC code: MMs03372993

Type: Neutral
Formula: C11H22O2
SMILES:   O(CCC(CCCC(C)C)C)C=O
InChI:   InChI=1/C11H22O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9-11H,4-8H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -4.03051  SlogP: 3.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450034  Sterimol/B1: 2.50502  Sterimol/B2: 2.94973  Sterimol/B3: 3.00439
  Sterimol/B4: 4.37095  Sterimol/L: 16.2253 
 
 Surface and Volume Properties
  Accessible surface: 450.041  Positive charged surface: 333.098  Negative charged surface: 116.943  Volume: 217.125
  Hydrophobic surface: 306.292  Hydrophilic surface: 143.749
 
 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.