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PUBCHEM-ZINC05922900

 MMsINC code: MMs03444788
Type: Neutral
Formula: C5H12O2
SMILES:   OC(CCO)CC
InChI:   InChI=1/C5H12O2/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.76314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.149 g/mol  logS: 0.08379  SlogP: 0.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126721  Sterimol/B1: 2.56377  Sterimol/B2: 3.12806  Sterimol/B3: 3.22786
  Sterimol/B4: 3.28974  Sterimol/L: 10.6638 
 
 Surface and Volume Properties
  Accessible surface: 298.645  Positive charged surface: 230.58  Negative charged surface: 68.0655  Volume: 115.375
  Hydrophobic surface: 184.351  Hydrophilic surface: 114.294
 
 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.