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NCID-ZINC01757831

 MMsINC code: MMs02365590
Type: Neutral
Formula: C5H6O6
SMILES:   OC(=O)C(CC(O)=O)C(O)=O
InChI:   InChI=1/C5H6O6/c6-3(7)1-2(4(8)9)5(10)11/h2H,1H2,(H,6,7)(H,8,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=-18.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.097 g/mol  logS: 0.78354  SlogP: -0.7535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977967  Sterimol/B1: 2.57359  Sterimol/B2: 2.9503  Sterimol/B3: 3.14067
  Sterimol/B4: 4.97793  Sterimol/L: 10.2262 
 
 Surface and Volume Properties
  Accessible surface: 308.856  Positive charged surface: 178.032  Negative charged surface: 130.824  Volume: 123.25
  Hydrophobic surface: 50.4419  Hydrophilic surface: 258.4141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02365591
NCID-ZINC01757831