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IBS-ZINC00506660

MMsINC code: MMs01742515

Type: Neutral
Formula: C16H16FNO3
SMILES:   Fc1ccc(cc1)CCNC(=O)C=1C(=CC(OC=1C)=O)C
InChI:   InChI=1/C16H16FNO3/c1-10-9-14(19)21-11(2)15(10)16(20)18-8-7-12-3-5-13(17)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.306 g/mol  logS: -4.18922  SlogP: 2.26147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375816  Sterimol/B1: 2.21457  Sterimol/B2: 3.27797  Sterimol/B3: 3.49518
  Sterimol/B4: 7.3761  Sterimol/L: 17.058 
 
 Surface and Volume Properties
  Accessible surface: 529.216  Positive charged surface: 279.182  Negative charged surface: 250.034  Volume: 270.25
  Hydrophobic surface: 430.302  Hydrophilic surface: 98.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.