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PUBCHEM-ZINC01529798

 MMsINC code: MMs02813060
Type: Neutral
Formula: C6H10O6
SMILES:   OC(C(O)CC(O)=O)C(=O)CO
InChI:   InChI=1/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/t3-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=32.8135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.80797  SlogP: -2.2557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114113  Sterimol/B1: 2.66088  Sterimol/B2: 3.51  Sterimol/B3: 3.70872
  Sterimol/B4: 3.75686  Sterimol/L: 11.8608 
 
 Surface and Volume Properties
  Accessible surface: 348.205  Positive charged surface: 217.389  Negative charged surface: 130.817  Volume: 147.75
  Hydrophobic surface: 99.0352  Hydrophilic surface: 249.1698
 
 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


MMs02813061
PUBCHEM-ZINC01529798