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PUBCHEM-ZINC03649961

 MMsINC code: MMs03033673
Type: Neutral
Formula: C6H12O5
SMILES:   O(C(C(O)CO)C(O)C=O)C
InChI:   InChI=1/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=58.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.157 g/mol  logS: 0.84189  SlogP: -2.0856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.212122  Sterimol/B1: 2.0989  Sterimol/B2: 2.7115  Sterimol/B3: 3.19314
  Sterimol/B4: 5.64649  Sterimol/L: 10.8177 
 
 Surface and Volume Properties
  Accessible surface: 336.513  Positive charged surface: 249.556  Negative charged surface: 86.9572  Volume: 147.5
  Hydrophobic surface: 159.704  Hydrophilic surface: 176.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.