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ENAMINE-ZINC03532491

 MMsINC code: MMs01494427
Type: Neutral
Formula: C16H15FN2O3
SMILES:   Fc1ccc(OCC(=O)N\N=C\c2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H15FN2O3/c1-21-14-6-2-12(3-7-14)10-18-19-16(20)11-22-15-8-4-13(17)5-9-15/h2-10H,11H2,1H3,(H,19,20)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.305 g/mol  logS: -3.96033  SlogP: 2.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00298438  Sterimol/B1: 2.37449  Sterimol/B2: 2.37921  Sterimol/B3: 2.55294
  Sterimol/B4: 6.064  Sterimol/L: 20.6547 
 
 Surface and Volume Properties
  Accessible surface: 578.311  Positive charged surface: 355.534  Negative charged surface: 222.777  Volume: 281
  Hydrophobic surface: 473.424  Hydrophilic surface: 104.887
 
 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.