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PUBCHEM-ZINC05131995

 MMsINC code: MMs03206938
Type: Neutral
Formula: C5H8O5
SMILES:   O1C(C(O)CO)C(O)C1=O
InChI:   InChI=1/C5H8O5/c6-1-2(7)4-3(8)5(9)10-4/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1

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Potential Energy
Epot(MMFF94)=48.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.114 g/mol  logS: 0.46007  SlogP: -2.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147687  Sterimol/B1: 2.78089  Sterimol/B2: 2.95317  Sterimol/B3: 3.00948
  Sterimol/B4: 3.86725  Sterimol/L: 10.3447 
 
 Surface and Volume Properties
  Accessible surface: 308.718  Positive charged surface: 169.666  Negative charged surface: 101.821  Volume: 121.625
  Hydrophobic surface: 91.5377  Hydrophilic surface: 217.1803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.