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NCID-ZINC01587712

 MMsINC code: MMs02243433
Type: Neutral
Formula: C6H12O2
SMILES:   O(CC(C)(C)C)C=O
InChI:   InChI=1/C6H12O2/c1-6(2,3)4-8-5-7/h5H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=19.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.82751  SlogP: 1.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333825  Sterimol/B1: 2.26171  Sterimol/B2: 2.37471  Sterimol/B3: 4.06265
  Sterimol/B4: 4.87453  Sterimol/L: 9.87016 
 
 Surface and Volume Properties
  Accessible surface: 309.37  Positive charged surface: 212.416  Negative charged surface: 96.9546  Volume: 129.75
  Hydrophobic surface: 177.836  Hydrophilic surface: 131.534
 
 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.