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CHEMBLOCK-ZINC04534724

 MMsINC code: MMs00555454
Type: Neutral
Formula: C16H12Cl3FN2O2
SMILES:   Clc1cc(Cl)cc(Cl)c1OCC(=O)N\N=C(\C)/c1ccc(F)cc1
InChI:   InChI=1/C16H12Cl3FN2O2/c1-9(10-2-4-12(20)5-3-10)21-22-15(23)8-24-16-13(18)6-11(17)7-14(16)19/h2-7H,8H2,1H3,(H,22,23)/b21-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.641 g/mol  logS: -6.41898  SlogP: 4.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394885  Sterimol/B1: 1.969  Sterimol/B2: 4.74175  Sterimol/B3: 4.75772
  Sterimol/B4: 6.51515  Sterimol/L: 20.1198 
 
 Surface and Volume Properties
  Accessible surface: 608.999  Positive charged surface: 228.444  Negative charged surface: 380.556  Volume: 317.875
  Hydrophobic surface: 543.759  Hydrophilic surface: 65.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.