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PUBCHEM-ZINC02534734

 MMsINC code: MMs02896296
Type: Neutral
Formula: C14H10ClF3N2O2
SMILES:   Clc1cc(cnc1Oc1ccc(NC(=O)C)cc1)C(F)(F)F
InChI:   InChI=1/C14H10ClF3N2O2/c1-8(21)20-10-2-4-11(5-3-10)22-13-12(15)6-9(7-19-13)14(16,17)18/h2-7H,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.693 g/mol  logS: -4.221  SlogP: 4.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559994  Sterimol/B1: 3.09188  Sterimol/B2: 3.41628  Sterimol/B3: 3.58027
  Sterimol/B4: 6.07236  Sterimol/L: 16.2678 
 
 Surface and Volume Properties
  Accessible surface: 530.203  Positive charged surface: 239.092  Negative charged surface: 291.111  Volume: 262.875
  Hydrophobic surface: 367.979  Hydrophilic surface: 162.224
 
 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.