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ACROSORGANICS-ZINC03860604

 MMsINC code: MMs00015484
Type: Neutral
Formula: C7H12O
SMILES:   O=C1CCCCC1C
InChI:   InChI=1/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -0.9551  SlogP: 1.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195662  Sterimol/B1: 2.85793  Sterimol/B2: 3.08165  Sterimol/B3: 3.71759
  Sterimol/B4: 3.83476  Sterimol/L: 8.88514 
 
 Surface and Volume Properties
  Accessible surface: 292.261  Positive charged surface: 214.183  Negative charged surface: 78.0785  Volume: 126.125
  Hydrophobic surface: 237.226  Hydrophilic surface: 55.035
 
 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.