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FDA-ZINC00895081

 MMsINC code: MMs01725267
Type: Ionized
Formula: C6H5O7-3
SMILES:   OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.099 g/mol  logS: 0.07929  SlogP: -5.2526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232793  Sterimol/B1: 2.56501  Sterimol/B2: 3.2238  Sterimol/B3: 3.92173
  Sterimol/B4: 4.88385  Sterimol/L: 10.7808 
 
 Surface and Volume Properties
  Accessible surface: 320.577  Positive charged surface: 108.652  Negative charged surface: 211.925  Volume: 137.625
  Hydrophobic surface: 56.1205  Hydrophilic surface: 264.4565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  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:


MMs01725266
FDA-ZINC00895081