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CHEMBLOCK-ZINC04722681

 MMsINC code: MMs00573887
Type: Neutral
Formula: C14H9F2NO2
SMILES:   Fc1cc(cc(F)c1)C1(O)c2c(NC1=O)cccc2
InChI:   InChI=1/C14H9F2NO2/c15-9-5-8(6-10(16)7-9)14(19)11-3-1-2-4-12(11)17-13(14)18/h1-7,19H,(H,17,18)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.227 g/mol  logS: -3.86469  SlogP: 2.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1823  Sterimol/B1: 2.45014  Sterimol/B2: 2.70691  Sterimol/B3: 4.39057
  Sterimol/B4: 6.21986  Sterimol/L: 12.4179 
 
 Surface and Volume Properties
  Accessible surface: 432.344  Positive charged surface: 201  Negative charged surface: 231.344  Volume: 218.125
  Hydrophobic surface: 328.527  Hydrophilic surface: 103.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.