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PUBCHEM-ZINC06020464

 MMsINC code: MMs03495544
Type: Neutral
Formula: C7H14O
SMILES:   OC(CCC(C)=C)C
InChI:   InChI=1/C7H14O/c1-6(2)4-5-7(3)8/h7-8H,1,4-5H2,2-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.188 g/mol  logS: -1.25243  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127676  Sterimol/B1: 2.47128  Sterimol/B2: 2.61492  Sterimol/B3: 3.65102
  Sterimol/B4: 4.26252  Sterimol/L: 10.5051 
 
 Surface and Volume Properties
  Accessible surface: 333.223  Positive charged surface: 232.682  Negative charged surface: 100.542  Volume: 138.375
  Hydrophobic surface: 232.801  Hydrophilic surface: 100.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.