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PUBCHEM-ZINC05761100

 MMsINC code: MMs03374334
Type: Neutral
Formula: C6H12O
SMILES:   O=CC(C(C)C)C
InChI:   InChI=1/C6H12O/c1-5(2)6(3)4-7/h4-6H,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.06443  SlogP: 1.4774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243913  Sterimol/B1: 2.3032  Sterimol/B2: 2.85698  Sterimol/B3: 2.98512
  Sterimol/B4: 5.41353  Sterimol/L: 8.0966 
 
 Surface and Volume Properties
  Accessible surface: 288.7  Positive charged surface: 194.247  Negative charged surface: 94.4527  Volume: 121.25
  Hydrophobic surface: 180.065  Hydrophilic surface: 108.635
 
 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.