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ENAMINE-ZINC06526265

 MMsINC code: MMs01667550
Type: Neutral
Formula: C15H9Cl3N2O2
SMILES:   Clc1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1C#N
InChI:   InChI=1/C15H9Cl3N2O2/c16-10-2-4-14(13(18)5-10)22-8-15(21)20-11-3-1-9(7-19)12(17)6-11/h1-6H,8H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.608 g/mol  logS: -5.98549  SlogP: 4.53598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132126  Sterimol/B1: 2.47949  Sterimol/B2: 2.52327  Sterimol/B3: 3.40662
  Sterimol/B4: 6.42362  Sterimol/L: 19.4696 
 
 Surface and Volume Properties
  Accessible surface: 571.502  Positive charged surface: 216.185  Negative charged surface: 355.317  Volume: 290
  Hydrophobic surface: 451.354  Hydrophilic surface: 120.148
 
 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.