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AURORAFEINCHEMIE-ZINC01588007

 MMsINC code: MMs00448607
Type: Neutral
Formula: C19H12N2O4
SMILES:   O1C=2N=C(NC(=O)C=2C(O)=C(c2ccccc2)C1=O)c1ccccc1
InChI:   InChI=1/C19H12N2O4/c22-15-13(11-7-3-1-4-8-11)19(24)25-18-14(15)17(23)20-16(21-18)12-9-5-2-6-10-12/h1-10,22H,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.315 g/mol  logS: -5.63346  SlogP: 2.3007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026013  Sterimol/B1: 3.28118  Sterimol/B2: 3.30862  Sterimol/B3: 4.33779
  Sterimol/B4: 4.63907  Sterimol/L: 18.4284 
 
 Surface and Volume Properties
  Accessible surface: 552.461  Positive charged surface: 303.115  Negative charged surface: 249.346  Volume: 293.25
  Hydrophobic surface: 374.723  Hydrophilic surface: 177.738
 
 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.