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CHEMBLOCK-ZINC03212562

 MMsINC code: MMs00537741
Type: Ionized
Formula: C20H15NO6-2
SMILES:   O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(NC(=O)\C=C\C=C\C)cc1
InChI:   InChI=1/C20H17NO6/c1-2-3-4-5-18(22)21-13-6-8-14(9-7-13)27-15-10-11-16(19(23)24)17(12-15)20(25)26/h2-12H,1H3,(H,21,22)(H,23,24)(H,25,26)/p-2/b3-2+,5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.341 g/mol  logS: -5.78873  SlogP: 1.2767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368517  Sterimol/B1: 3.5378  Sterimol/B2: 4.07868  Sterimol/B3: 4.7146
  Sterimol/B4: 6.44526  Sterimol/L: 21.2056 
 
 Surface and Volume Properties
  Accessible surface: 650.983  Positive charged surface: 296.57  Negative charged surface: 354.413  Volume: 335.125
  Hydrophobic surface: 426.977  Hydrophilic surface: 224.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00537740
CHEMBLOCK-ZINC03212562