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PUBCHEM-ZINC06760889

 MMsINC code: MMs03854152
Type: Ionized
Formula: C6H7O6-
SMILES:   O1C(O)C(O)C(O)C=C1C(=O)[O-]
InChI:   InChI=1/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.116 g/mol  logS: 0.13899  SlogP: -3.3094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213133  Sterimol/B1: 3.18376  Sterimol/B2: 3.22079  Sterimol/B3: 3.24768
  Sterimol/B4: 4.96233  Sterimol/L: 9.27868 
 
 Surface and Volume Properties
  Accessible surface: 327.333  Positive charged surface: 177.355  Negative charged surface: 149.978  Volume: 135
  Hydrophobic surface: 76.0991  Hydrophilic surface: 251.2339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03854151
PUBCHEM-ZINC06760889