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PUBCHEM-ZINC04096421

 MMsINC code: MMs03089918
Type: Ionized
Formula: C7H3O7-3
SMILES:   O=C(C\C(=C\C(=O)[O-])\C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.094 g/mol  logS: -1.08809  SlogP: -4.8783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135804  Sterimol/B1: 2.48672  Sterimol/B2: 2.76046  Sterimol/B3: 3.40606
  Sterimol/B4: 4.85947  Sterimol/L: 11.4589 
 
 Surface and Volume Properties
  Accessible surface: 352.326  Positive charged surface: 107.146  Negative charged surface: 245.18  Volume: 149
  Hydrophobic surface: 47.2737  Hydrophilic surface: 305.0523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03089917
PUBCHEM-ZINC04096421