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PUBCHEM-ZINC05651050

 MMsINC code: MMs03337325
Type: Neutral
Formula: C7H14O
SMILES:   O=C(C(CC)C)CC
InChI:   InChI=1/C7H14O/c1-4-6(3)7(8)5-2/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.92694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.05714  SlogP: 2.0116  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118327  Sterimol/B1: 2.76745  Sterimol/B2: 2.8348  Sterimol/B3: 3.24049
  Sterimol/B4: 4.25469  Sterimol/L: 10.8404 
 
 Surface and Volume Properties
  Accessible surface: 324.682  Positive charged surface: 227.545  Negative charged surface: 97.1367  Volume: 137.625
  Hydrophobic surface: 236.024  Hydrophilic surface: 88.658
 
 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.