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IBS-ZINC05396444

 MMsINC code: MMs01945513
Type: Neutral
Formula: C19H15FN2O4
SMILES:   Fc1ccc(N2C(=O)C3(ON=C(C3)c3ccc(OC)cc3)CC2=O)cc1
InChI:   InChI=1/C19H15FN2O4/c1-25-15-8-2-12(3-9-15)16-10-19(26-21-16)11-17(23)22(18(19)24)14-6-4-13(20)5-7-14/h2-9H,10-11H2,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.337 g/mol  logS: -4.60197  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636178  Sterimol/B1: 3.16185  Sterimol/B2: 3.35957  Sterimol/B3: 4.39915
  Sterimol/B4: 6.61767  Sterimol/L: 18.0023 
 
 Surface and Volume Properties
  Accessible surface: 589.101  Positive charged surface: 317.088  Negative charged surface: 272.013  Volume: 312.75
  Hydrophobic surface: 473.134  Hydrophilic surface: 115.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.