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PUBCHEM-ZINC05368204

 MMsINC code: MMs03249387
Type: Neutral
Formula: C7H14O
SMILES:   O=CC(C(C)(C)C)C
InChI:   InChI=1/C7H14O/c1-6(5-8)7(2,3)4/h5-6H,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.57965  SlogP: 1.8675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.536231  Sterimol/B1: 2.65958  Sterimol/B2: 3.03346  Sterimol/B3: 3.61063
  Sterimol/B4: 5.05725  Sterimol/L: 8.16579 
 
 Surface and Volume Properties
  Accessible surface: 299.575  Positive charged surface: 193.214  Negative charged surface: 106.361  Volume: 135
  Hydrophobic surface: 180.608  Hydrophilic surface: 118.967
 
 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.