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ACROSORGANICS-ZINC01714721

 MMsINC code: MMs00011570
Type: Neutral
Formula: C4H2O4
SMILES:   OC1C(=O)C(=O)C1=O
InChI:   InChI=1/C4H2O4/c5-1-2(6)4(8)3(1)7/h1,5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.056 g/mol  logS: -0.53089  SlogP: -1.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142781  Sterimol/B1: 2.56484  Sterimol/B2: 2.60566  Sterimol/B3: 3.70073
  Sterimol/B4: 4.09004  Sterimol/L: 8.1865 
 
 Surface and Volume Properties
  Accessible surface: 244.031  Positive charged surface: 84.1645  Negative charged surface: 139.263  Volume: 85.125
  Hydrophobic surface: 20.6035  Hydrophilic surface: 223.4275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.