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ASINEX-ZINC00176820

 MMsINC code: MMs00085193
Type: Neutral
Formula: C19H15NO4
SMILES:   O1C(=N\C(=C/c2ccc(cc2)C(OC)=O)\C1=O)c1ccccc1C
InChI:   InChI=1/C19H15NO4/c1-12-5-3-4-6-15(12)17-20-16(19(22)24-17)11-13-7-9-14(10-8-13)18(21)23-2/h3-11H,1-2H3/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.332 g/mol  logS: -5.91266  SlogP: 3.12612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144633  Sterimol/B1: 2.52571  Sterimol/B2: 2.58263  Sterimol/B3: 3.13359
  Sterimol/B4: 6.35282  Sterimol/L: 19.0684 
 
 Surface and Volume Properties
  Accessible surface: 569.603  Positive charged surface: 352.118  Negative charged surface: 217.485  Volume: 302.75
  Hydrophobic surface: 473.07  Hydrophilic surface: 96.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.