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FDA-ZINC00895301

 MMsINC code: MMs01725275
Type: Ionized
Formula: C4H4O6-2
SMILES:   OC(C(O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.07 g/mol  logS: 0.30196  SlogP: -4.792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266498  Sterimol/B1: 2.51897  Sterimol/B2: 3.01461  Sterimol/B3: 3.02093
  Sterimol/B4: 3.43549  Sterimol/L: 9.07179 
 
 Surface and Volume Properties
  Accessible surface: 275.092  Positive charged surface: 103.506  Negative charged surface: 171.586  Volume: 103.875
  Hydrophobic surface: 33.8618  Hydrophilic surface: 241.2302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01725274
FDA-ZINC00895301