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PUBCHEM-ZINC00398251

 MMsINC code: MMs02674622
Type: Neutral
Formula: C14H7Cl3N2O2
SMILES:   Clc1cc(Cl)c(Cl)cc1NC(Oc1ccc(cc1)C#N)=O
InChI:   InChI=1/C14H7Cl3N2O2/c15-10-5-12(17)13(6-11(10)16)19-14(20)21-9-3-1-8(7-18)2-4-9/h1-6H,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.581 g/mol  logS: -5.94992  SlogP: 5.12938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679809  Sterimol/B1: 2.489  Sterimol/B2: 4.98047  Sterimol/B3: 5.07553
  Sterimol/B4: 5.23057  Sterimol/L: 17.0758 
 
 Surface and Volume Properties
  Accessible surface: 542.652  Positive charged surface: 193.006  Negative charged surface: 349.646  Volume: 270.5
  Hydrophobic surface: 418.812  Hydrophilic surface: 123.84
 
 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.