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PUBCHEM-ZINC02569242

 MMsINC code: MMs02902455
Type: Neutral
Formula: C8H16O2
SMILES:   O(C(=O)C(C)(C)C)CCC
InChI:   InChI=1/C8H16O2/c1-5-6-10-7(9)8(2,3)4/h5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=14.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.14036  SlogP: 1.9857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12213  Sterimol/B1: 3.24351  Sterimol/B2: 3.45558  Sterimol/B3: 3.62325
  Sterimol/B4: 3.62499  Sterimol/L: 12.0322 
 
 Surface and Volume Properties
  Accessible surface: 374.322  Positive charged surface: 270.588  Negative charged surface: 103.734  Volume: 165.75
  Hydrophobic surface: 274.483  Hydrophilic surface: 99.839
 
 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.