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NCID-ZINC05496033

 MMsINC code: MMs02467475
Type: Ionized
Formula: C8H6O6-2
SMILES:   O(C(=O)\C=C(/C=C\C(=O)[O-])\C(=O)[O-])C
InChI:   InChI=1/C8H8O6/c1-14-7(11)4-5(8(12)13)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,12,13)/p-2/b3-2-,5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.13 g/mol  logS: -1.53252  SlogP: -2.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119716  Sterimol/B1: 3.15653  Sterimol/B2: 3.55459  Sterimol/B3: 4.29209
  Sterimol/B4: 5.58703  Sterimol/L: 11.1186 
 
 Surface and Volume Properties
  Accessible surface: 362.15  Positive charged surface: 181.543  Negative charged surface: 180.607  Volume: 164.625
  Hydrophobic surface: 151.573  Hydrophilic surface: 210.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02467474
NCID-ZINC05496033