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PUBCHEM-ZINC05134514

 MMsINC code: MMs03209491
Type: Neutral
Formula: C8H12O
SMILES:   O=C1C2CCC1CCC2
InChI:   InChI=1/C8H12O/c9-8-6-2-1-3-7(8)5-4-6/h6-7H,1-5H2/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.183 g/mol  logS: -1.05483  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.692129  Sterimol/B1: 2.3979  Sterimol/B2: 3.61756  Sterimol/B3: 3.67265
  Sterimol/B4: 5.17458  Sterimol/L: 7.72817 
 
 Surface and Volume Properties
  Accessible surface: 293.049  Positive charged surface: 207.396  Negative charged surface: 85.6525  Volume: 131.5
  Hydrophobic surface: 249.091  Hydrophilic surface: 43.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.