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PUBCHEM-ZINC05860797

 MMsINC code: MMs03421879
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(C(C)C)CC=O)CC
InChI:   InChI=1/C8H16O2/c1-4-10-8(5-6-9)7(2)3/h6-8H,4-5H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -0.70561  SlogP: 1.6365  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13929  Sterimol/B1: 2.79038  Sterimol/B2: 2.97756  Sterimol/B3: 3.05053
  Sterimol/B4: 6.01369  Sterimol/L: 10.5966 
 
 Surface and Volume Properties
  Accessible surface: 361.052  Positive charged surface: 252.714  Negative charged surface: 108.338  Volume: 163.625
  Hydrophobic surface: 240.977  Hydrophilic surface: 120.075
 
 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.