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MAYBRIDGE-ZINC01042936

 MMsINC code: MMs02154865
Type: Neutral
Formula: C16H14ClF3N2O2
SMILES:   Clc1ccc(cc1)CNC(=O)c1cnc(OCC)cc1C(F)(F)F
InChI:   InChI=1/C16H14ClF3N2O2/c1-2-24-14-7-13(16(18,19)20)12(9-21-14)15(23)22-8-10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.747 g/mol  logS: -4.52046  SlogP: 4.6604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500748  Sterimol/B1: 2.93955  Sterimol/B2: 3.61814  Sterimol/B3: 3.61913
  Sterimol/B4: 7.94443  Sterimol/L: 17.0346 
 
 Surface and Volume Properties
  Accessible surface: 585.791  Positive charged surface: 299.923  Negative charged surface: 285.868  Volume: 295.875
  Hydrophobic surface: 417.302  Hydrophilic surface: 168.489
 
 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.