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IBS-ZINC02020233

 MMsINC code: MMs01780774
Type: Neutral
Formula: C14H9ClF3NO2
SMILES:   Clc1cc2c(NC(OC2(C#CC2CC2)C(F)(F)F)=O)cc1
InChI:   InChI=1/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.678 g/mol  logS: -5.78092  SlogP: 4.80451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104009  Sterimol/B1: 2.86384  Sterimol/B2: 4.03198  Sterimol/B3: 4.16287
  Sterimol/B4: 7.45462  Sterimol/L: 12.9751 
 
 Surface and Volume Properties
  Accessible surface: 489.365  Positive charged surface: 197.885  Negative charged surface: 291.48  Volume: 250.125
  Hydrophobic surface: 281.007  Hydrophilic surface: 208.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.