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PUBCHEM-ZINC02037590

 MMsINC code: MMs02862065
Type: Neutral
Formula: C6H12O
SMILES:   OC(C(C)C)C=C
InChI:   InChI=1/C6H12O/c1-4-6(7)5(2)3/h4-7H,1H2,2-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.61498  SlogP: 1.1893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225251  Sterimol/B1: 2.11132  Sterimol/B2: 2.67103  Sterimol/B3: 3.90153
  Sterimol/B4: 4.88743  Sterimol/L: 9.35088 
 
 Surface and Volume Properties
  Accessible surface: 290.026  Positive charged surface: 188.403  Negative charged surface: 101.623  Volume: 120.875
  Hydrophobic surface: 169.195  Hydrophilic surface: 120.831
 
 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.