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PUBCHEM-ZINC05649830

 MMsINC code: MMs03335930
Type: Neutral
Formula: C20H14N2O6
SMILES:   O=C/1C=CC(N(O)O)=C\C\1=N/C(=O)c1ccccc1-c1ccccc1C(O)=O
InChI:   InChI=1/C20H14N2O6/c23-18-10-9-12(22(27)28)11-17(18)21-19(24)15-7-3-1-5-13(15)14-6-2-4-8-16(14)20(25)26/h1-11,27-28H,(H,25,26)/b21-17+

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Potential Energy
Epot(MMFF94)=137.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.34 g/mol  logS: -5.42317  SlogP: 2.7362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248204  Sterimol/B1: 2.10863  Sterimol/B2: 3.29199  Sterimol/B3: 7.26094
  Sterimol/B4: 8.43114  Sterimol/L: 12.9151 
 
 Surface and Volume Properties
  Accessible surface: 588.155  Positive charged surface: 317.484  Negative charged surface: 269.537  Volume: 330.125
  Hydrophobic surface: 366.721  Hydrophilic surface: 221.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03335931
PUBCHEM-ZINC05649830