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IBS-ZINC04189297

 MMsINC code: MMs01882270
Type: Neutral
Formula: C17H12N2O6
SMILES:   o1c(ccc1C=C1C(=O)NC(=O)NC1=O)-c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H12N2O6/c1-24-16(22)10-4-2-9(3-5-10)13-7-6-11(25-13)8-12-14(20)18-17(23)19-15(12)21/h2-8H,1H3,(H2,18,19,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.291 g/mol  logS: -5.33958  SlogP: 1.4826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188191  Sterimol/B1: 2.75307  Sterimol/B2: 3.02338  Sterimol/B3: 4.27411
  Sterimol/B4: 6.15717  Sterimol/L: 17.8873 
 
 Surface and Volume Properties
  Accessible surface: 559.617  Positive charged surface: 333.32  Negative charged surface: 226.298  Volume: 290.875
  Hydrophobic surface: 338.276  Hydrophilic surface: 221.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.