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MAYBRIDGE-ZINC00137119

 MMsINC code: MMs02138559
Type: Neutral
Formula: C8H8O4
SMILES:   O(C)C1=CC(=O)C=C(OC)C1=O
InChI:   InChI=1/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -1.58654  SlogP: 0.1988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0211227  Sterimol/B1: 2.37432  Sterimol/B2: 2.3758  Sterimol/B3: 3.81583
  Sterimol/B4: 4.93057  Sterimol/L: 12.0118 
 
 Surface and Volume Properties
  Accessible surface: 342.992  Positive charged surface: 229.96  Negative charged surface: 113.032  Volume: 149.5
  Hydrophobic surface: 229.963  Hydrophilic surface: 113.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.