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ACROSORGANICS-ZINC06661470

 MMsINC code: MMs00018942
Type: Neutral
Formula: C6H8O4
SMILES:   O(C(=O)\C=C/C(OC)=O)C
InChI:   InChI=1/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.126 g/mol  logS: -0.9127  SlogP: -0.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337524  Sterimol/B1: 2.29959  Sterimol/B2: 2.54569  Sterimol/B3: 2.55444
  Sterimol/B4: 4.90785  Sterimol/L: 11.9438 
 
 Surface and Volume Properties
  Accessible surface: 333.566  Positive charged surface: 246.533  Negative charged surface: 87.0332  Volume: 134.125
  Hydrophobic surface: 263.743  Hydrophilic surface: 69.823
 
 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.