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PUBCHEM-ZINC05858483

 MMsINC code: MMs03421111
Type: Neutral
Formula: C12H24O2
SMILES:   O(C(CCCC(CC=O)C)(C)C)CC
InChI:   InChI=1/C12H24O2/c1-5-14-12(3,4)9-6-7-11(2)8-10-13/h10-11H,5-9H2,1-4H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.322 g/mol  logS: -2.26503  SlogP: 3.1969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112378  Sterimol/B1: 2.13769  Sterimol/B2: 3.06072  Sterimol/B3: 3.69433
  Sterimol/B4: 6.66524  Sterimol/L: 14.3895 
 
 Surface and Volume Properties
  Accessible surface: 466.219  Positive charged surface: 341.617  Negative charged surface: 124.602  Volume: 232.875
  Hydrophobic surface: 334.398  Hydrophilic surface: 131.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.