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PUBCHEM-ZINC02164650

 MMsINC code: MMs02878444
Type: Neutral
Formula: C6H12O
SMILES:   O1CCCCC1C
InChI:   InChI=1/C6H12O/c1-6-4-2-3-5-7-6/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.42508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.81454  SlogP: 1.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192068  Sterimol/B1: 2.79195  Sterimol/B2: 3.01682  Sterimol/B3: 3.40221
  Sterimol/B4: 3.83271  Sterimol/L: 8.82871 
 
 Surface and Volume Properties
  Accessible surface: 284.283  Positive charged surface: 232.436  Negative charged surface: 51.8469  Volume: 116.375
  Hydrophobic surface: 252.279  Hydrophilic surface: 32.004
 
 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.