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PUBCHEM-ZINC01529424

 MMsINC code: MMs02812889
Type: Neutral
Formula: C6H12O
SMILES:   O=CCCC(C)C
InChI:   InChI=1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=8.62143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.37788  SlogP: 1.6215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163188  Sterimol/B1: 2.47536  Sterimol/B2: 2.76079  Sterimol/B3: 2.96433
  Sterimol/B4: 4.49743  Sterimol/L: 9.98983 
 
 Surface and Volume Properties
  Accessible surface: 295.351  Positive charged surface: 208.319  Negative charged surface: 87.0323  Volume: 119.875
  Hydrophobic surface: 192.587  Hydrophilic surface: 102.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.