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CHEMSTAR-ZINC02432104

 MMsINC code: MMs01081240
Type: Neutral
Formula: C22H16N2O8
SMILES:   Oc1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(C(O)=O)c(O)cc2)cc1C(O)=O
InChI:   InChI=1/C22H16N2O8/c25-17-7-5-13(9-15(17)21(29)30)23-19(27)11-1-2-12(4-3-11)20(28)24-14-6-8-18(26)16(10-14)22(31)32/h1-10,25-26H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.376 g/mol  logS: -4.53976  SlogP: 2.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222289  Sterimol/B1: 2.5864  Sterimol/B2: 2.98466  Sterimol/B3: 3.74047
  Sterimol/B4: 5.67184  Sterimol/L: 21.7177 
 
 Surface and Volume Properties
  Accessible surface: 685.439  Positive charged surface: 385.169  Negative charged surface: 300.27  Volume: 371.75
  Hydrophobic surface: 346.037  Hydrophilic surface: 339.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01081241
CHEMSTAR-ZINC02432104