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PUBCHEM-ZINC03048910

 MMsINC code: MMs02986026
Type: Neutral
Formula: C16H13Cl2F3N2O2
SMILES:   Clc1cc(cnc1Oc1cc(NC(=O)CCCCl)ccc1)C(F)(F)F
InChI:   InChI=1/C16H13Cl2F3N2O2/c17-6-2-5-14(24)23-11-3-1-4-12(8-11)25-15-13(18)7-10(9-22-15)16(19,20)21/h1,3-4,7-9H,2,5-6H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.192 g/mol  logS: -5.06261  SlogP: 5.8151  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.066368  Sterimol/B1: 2.16758  Sterimol/B2: 2.30121  Sterimol/B3: 5.43667
  Sterimol/B4: 8.31655  Sterimol/L: 17.6896 
 
 Surface and Volume Properties
  Accessible surface: 621.805  Positive charged surface: 278.514  Negative charged surface: 343.291  Volume: 314
  Hydrophobic surface: 395.263  Hydrophilic surface: 226.542
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.