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PUBCHEM-ZINC05831530

 MMsINC code: MMs03405862
Type: Neutral
Formula: C5H5O4-
SMILES:   OC(=O)\[C-]=C(\C(O)=O)/C
InChI:   InChI=1/C5H5O4/c1-3(5(8)9)2-4(6)7/h1H3,(H,6,7)(H,8,9)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.091 g/mol  logS: -0.189  SlogP: -0.09491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786949  Sterimol/B1: 2.40783  Sterimol/B2: 2.41343  Sterimol/B3: 2.74745
  Sterimol/B4: 5.06203  Sterimol/L: 8.47992 
 
 Surface and Volume Properties
  Accessible surface: 286.739  Positive charged surface: 147.9  Negative charged surface: 138.84  Volume: 108.875
  Hydrophobic surface: 78.2385  Hydrophilic surface: 208.5005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 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.