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KEYORGANICS-ZINC01392363

 MMsINC code: MMs02100624
Type: Neutral
Formula: C16H12ClF3N2O2
SMILES:   Clc1cc(NC(=O)C2CC2)ccc1Oc1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C16H12ClF3N2O2/c17-12-7-11(22-15(23)9-1-2-9)4-5-13(12)24-14-6-3-10(8-21-14)16(18,19)20/h3-9H,1-2H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.731 g/mol  logS: -4.5225  SlogP: 5.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598914  Sterimol/B1: 2.34843  Sterimol/B2: 2.44307  Sterimol/B3: 6.05231
  Sterimol/B4: 6.43757  Sterimol/L: 16.7565 
 
 Surface and Volume Properties
  Accessible surface: 574.504  Positive charged surface: 266.225  Negative charged surface: 308.279  Volume: 290.375
  Hydrophobic surface: 384.052  Hydrophilic surface: 190.452
 
 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.