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PUBCHEM-ZINC05853469

 MMsINC code: MMs03418233
Type: Neutral
Formula: C7H8O5
SMILES:   OC(=O)C(=O)\C=C\C(C)=C(O)O
InChI:   InChI=1/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,9-10H,1H3,(H,11,12)/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -0.28489  SlogP: 0.5438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00988417  Sterimol/B1: 1.969  Sterimol/B2: 2.09771  Sterimol/B3: 2.51209
  Sterimol/B4: 5.31283  Sterimol/L: 12.6766 
 
 Surface and Volume Properties
  Accessible surface: 355.354  Positive charged surface: 200.31  Negative charged surface: 155.045  Volume: 145.375
  Hydrophobic surface: 129.529  Hydrophilic surface: 225.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs03418234
PUBCHEM-ZINC05853469