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ACROSORGANICS-ZINC03851104

 MMsINC code: MMs00015269
Type: Neutral
Formula: C6H12O2
SMILES:   OC1CCCCC1O
InChI:   InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.14138  SlogP: 0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258345  Sterimol/B1: 2.57545  Sterimol/B2: 3.08752  Sterimol/B3: 3.23464
  Sterimol/B4: 4.67527  Sterimol/L: 7.82204 
 
 Surface and Volume Properties
  Accessible surface: 292.109  Positive charged surface: 223.891  Negative charged surface: 68.218  Volume: 121.625
  Hydrophobic surface: 196.11  Hydrophilic surface: 95.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.