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PUBCHEM-ZINC02567757

 MMsINC code: MMs02902238
Type: Neutral
Formula: C8H8O4
SMILES:   O1C=CC(=O)C(OC(=O)C)=C1C
InChI:   InChI=1/C8H8O4/c1-5-8(12-6(2)9)7(10)3-4-11-5/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.65265  SlogP: 0.894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573906  Sterimol/B1: 2.21678  Sterimol/B2: 2.37574  Sterimol/B3: 3.13349
  Sterimol/B4: 6.48107  Sterimol/L: 10.8696 
 
 Surface and Volume Properties
  Accessible surface: 346.446  Positive charged surface: 177.198  Negative charged surface: 169.247  Volume: 150.875
  Hydrophobic surface: 277.198  Hydrophilic surface: 69.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.