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PUBCHEM-ZINC00394781

 MMsINC code: MMs02672778
Type: Neutral
Formula: C5H12O2
SMILES:   OCC(CCO)C
InChI:   InChI=1/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: 0.20923  SlogP: -0.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127686  Sterimol/B1: 2.00152  Sterimol/B2: 2.68264  Sterimol/B3: 3.06562
  Sterimol/B4: 4.71034  Sterimol/L: 10.342 
 
 Surface and Volume Properties
  Accessible surface: 295.174  Positive charged surface: 232.553  Negative charged surface: 62.6211  Volume: 114.375
  Hydrophobic surface: 171.115  Hydrophilic surface: 124.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.