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PUBCHEM-ZINC01529554

 MMsINC code: MMs02812930
Type: Neutral
Formula: C5H8O6
SMILES:   OC(C(O)CO)C(=O)C(O)=O
InChI:   InChI=1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h2-3,6-8H,1H2,(H,10,11)/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=44.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.113 g/mol  logS: 0.68989  SlogP: -2.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132275  Sterimol/B1: 2.88817  Sterimol/B2: 2.95934  Sterimol/B3: 3.56553
  Sterimol/B4: 3.98254  Sterimol/L: 10.7669 
 
 Surface and Volume Properties
  Accessible surface: 321.031  Positive charged surface: 191.085  Negative charged surface: 129.946  Volume: 130
  Hydrophobic surface: 63.5235  Hydrophilic surface: 257.5075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02812931
PUBCHEM-ZINC01529554