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PUBCHEM-ZINC05112747

 MMsINC code: MMs03201163
Type: Ionized
Formula: C4H4O6-2
SMILES:   OC(O)(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C4H6O6/c5-2(6)1-4(9,10)3(7)8/h9-10H,1H2,(H,5,6)(H,7,8)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.07 g/mol  logS: 0.36408  SlogP: -4.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248871  Sterimol/B1: 2.13551  Sterimol/B2: 3.01342  Sterimol/B3: 3.01405
  Sterimol/B4: 3.57369  Sterimol/L: 8.46371 
 
 Surface and Volume Properties
  Accessible surface: 279.719  Positive charged surface: 102.086  Negative charged surface: 177.633  Volume: 106.375
  Hydrophobic surface: 30.6911  Hydrophilic surface: 249.0279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03201162
PUBCHEM-ZINC05112747