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IFLAB-ZINC04940361

 MMsINC code: MMs02067723
Type: Neutral
Formula: C20H15FN2O4
SMILES:   Fc1ccc(cc1)CN1C=CC=C(C(=O)Nc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C20H15FN2O4/c21-14-5-3-13(4-6-14)11-23-9-1-2-16(20(23)25)19(24)22-15-7-8-17-18(10-15)27-12-26-17/h1-10H,11-12H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.348 g/mol  logS: -4.60835  SlogP: 3.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659183  Sterimol/B1: 2.36776  Sterimol/B2: 3.54886  Sterimol/B3: 4.03729
  Sterimol/B4: 8.50091  Sterimol/L: 17.492 
 
 Surface and Volume Properties
  Accessible surface: 594.019  Positive charged surface: 340.775  Negative charged surface: 253.244  Volume: 323.125
  Hydrophobic surface: 477.022  Hydrophilic surface: 116.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.