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PUBCHEM-ZINC02047608

 MMsINC code: MMs02865480
Type: Ionized
Formula: C19H11NO5-2
SMILES:   O=C([O-])c1ccccc1N(C(=O)C(=O)[O-])c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.299 g/mol  logS: -5.66886  SlogP: 0.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250513  Sterimol/B1: 2.92014  Sterimol/B2: 4.19447  Sterimol/B3: 5.72491
  Sterimol/B4: 5.85806  Sterimol/L: 13.48 
 
 Surface and Volume Properties
  Accessible surface: 516.805  Positive charged surface: 218.516  Negative charged surface: 294.905  Volume: 295.875
  Hydrophobic surface: 352.807  Hydrophilic surface: 163.998
 
 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:


MMs02865479
PUBCHEM-ZINC02047608