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PUBCHEM-ZINC03870037

 MMsINC code: MMs03079184
Type: Neutral
Formula: C6H12O5
SMILES:   OC(C(O)C(=O)CO)C(O)C
InChI:   InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.56106  SlogP: -2.3496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105449  Sterimol/B1: 2.51018  Sterimol/B2: 2.51637  Sterimol/B3: 3.39558
  Sterimol/B4: 4.87414  Sterimol/L: 11.1679 
 
 Surface and Volume Properties
  Accessible surface: 339.468  Positive charged surface: 228.049  Negative charged surface: 111.419  Volume: 146.5
  Hydrophobic surface: 127.348  Hydrophilic surface: 212.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.