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PUBCHEM-ZINC06360531

 MMsINC code: MMs03686232
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)=43.5586 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: 0.096931  Sterimol/B1: 2.81456  Sterimol/B2: 3.03333  Sterimol/B3: 3.04785
  Sterimol/B4: 4.00758  Sterimol/L: 10.8407 
 
 Surface and Volume Properties
  Accessible surface: 319.409  Positive charged surface: 195.346  Negative charged surface: 124.063  Volume: 129.375
  Hydrophobic surface: 65.7237  Hydrophilic surface: 253.6853
 
 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


MMs03686233
PUBCHEM-ZINC06360531