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ACROSORGANICS-ZINC03843378

 MMsINC code: MMs00015230
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)=12.852 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: 0.0159702  Sterimol/B1: 2.37526  Sterimol/B2: 2.37531  Sterimol/B3: 2.98897
  Sterimol/B4: 3.17263  Sterimol/L: 13.0409 
 
 Surface and Volume Properties
  Accessible surface: 339.437  Positive charged surface: 239.145  Negative charged surface: 100.292  Volume: 135.875
  Hydrophobic surface: 245.043  Hydrophilic surface: 94.394
 
 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.