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ACROSORGANICS-ZINC02038187

 MMsINC code: MMs00012614
Type: Neutral
Formula: C6H12O2
SMILES:   O1CC1COC(C)C
InChI:   InChI=1/C6H12O2/c1-5(2)7-3-6-4-8-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.67908  SlogP: 0.8102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977352  Sterimol/B1: 2.45975  Sterimol/B2: 2.87894  Sterimol/B3: 2.99723
  Sterimol/B4: 4.65605  Sterimol/L: 10.7492 
 
 Surface and Volume Properties
  Accessible surface: 324.265  Positive charged surface: 209.916  Negative charged surface: 114.349  Volume: 130.875
  Hydrophobic surface: 246.28  Hydrophilic surface: 77.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.