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CHEMDIV-ZINC03907779

 MMsINC code: MMs00919839
Type: Neutral
Formula: C18H14N2O5
SMILES:   o1nc(cc1-c1ccc(O)cc1)C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C18H14N2O5/c1-24-18(23)13-4-2-3-5-14(13)19-17(22)15-10-16(25-20-15)11-6-8-12(21)9-7-11/h2-10,21H,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.319 g/mol  logS: -4.5691  SlogP: 3.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152372  Sterimol/B1: 1.969  Sterimol/B2: 2.32839  Sterimol/B3: 3.26892
  Sterimol/B4: 8.9173  Sterimol/L: 18.0376 
 
 Surface and Volume Properties
  Accessible surface: 593.424  Positive charged surface: 350.126  Negative charged surface: 243.298  Volume: 303.5
  Hydrophobic surface: 444.913  Hydrophilic surface: 148.511
 
 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.