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PUBCHEM-ZINC00400382

 MMsINC code: MMs02675530
Type: Neutral
Formula: C7H14O2
SMILES:   O(C(CC)(C)C)C(=O)C
InChI:   InChI=1/C7H14O2/c1-5-7(3,4)9-6(2)8/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -1.18947  SlogP: 1.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261213  Sterimol/B1: 2.15262  Sterimol/B2: 3.20531  Sterimol/B3: 3.46792
  Sterimol/B4: 5.47867  Sterimol/L: 9.68318 
 
 Surface and Volume Properties
  Accessible surface: 329.486  Positive charged surface: 223.591  Negative charged surface: 105.896  Volume: 144.125
  Hydrophobic surface: 249.124  Hydrophilic surface: 80.362
 
 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.