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PUBCHEM-ZINC01844912

 MMsINC code: MMs02823467
Type: Neutral
Formula: C6H14O2
SMILES:   OC(C(CC)CO)C
InChI:   InChI=1/C6H14O2/c1-3-6(4-7)5(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.176 g/mol  logS: -0.43143  SlogP: 0.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153188  Sterimol/B1: 2.5991  Sterimol/B2: 2.83007  Sterimol/B3: 3.20388
  Sterimol/B4: 4.72087  Sterimol/L: 9.49898 
 
 Surface and Volume Properties
  Accessible surface: 312.168  Positive charged surface: 243.25  Negative charged surface: 68.9183  Volume: 129.25
  Hydrophobic surface: 188.949  Hydrophilic surface: 123.219
 
 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.