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PUBCHEM-ZINC01529708

 MMsINC code: MMs02813008
Type: Ionized
Formula: C6H5O7-3
SMILES:   O(C(CC(=O)[O-])C(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.099 g/mol  logS: -0.38397  SlogP: -4.9886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171647  Sterimol/B1: 2.67643  Sterimol/B2: 3.76688  Sterimol/B3: 3.939
  Sterimol/B4: 4.50397  Sterimol/L: 10.0085 
 
 Surface and Volume Properties
  Accessible surface: 350.456  Positive charged surface: 126.289  Negative charged surface: 224.168  Volume: 143.125
  Hydrophobic surface: 69.447  Hydrophilic surface: 281.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 6  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02813007
PUBCHEM-ZINC01529708