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ACROSORGANICS-ZINC01736714

 MMsINC code: MMs00011771
Type: Neutral
Formula: C6H8O4
SMILES:   OC(=O)C\C=C\CC(O)=O
InChI:   InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: 0.14812  SlogP: 0.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887216  Sterimol/B1: 2.41698  Sterimol/B2: 2.62406  Sterimol/B3: 3.22886
  Sterimol/B4: 3.66227  Sterimol/L: 11.4824 
 
 Surface and Volume Properties
  Accessible surface: 329.927  Positive charged surface: 213.629  Negative charged surface: 116.299  Volume: 129.75
  Hydrophobic surface: 114.051  Hydrophilic surface: 215.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00011772
ACROSORGANICS-ZINC01736714