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PUBCHEM-ZINC04245653

 MMsINC code: MMs03107167
Type: Neutral
Formula: C6H10O6
SMILES:   O1C(C(O)CO)C(O)C(O)C1=O
InChI:   InChI=1/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4+,5+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.66261  SlogP: -3.0132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177934  Sterimol/B1: 3.02119  Sterimol/B2: 3.53011  Sterimol/B3: 3.74261
  Sterimol/B4: 3.92802  Sterimol/L: 10.801 
 
 Surface and Volume Properties
  Accessible surface: 335.276  Positive charged surface: 228.933  Negative charged surface: 106.343  Volume: 144
  Hydrophobic surface: 106.088  Hydrophilic surface: 229.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03107168
PUBCHEM-ZINC04245653