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PUBCHEM-ZINC05853444

 MMsINC code: MMs03418211
Type: Neutral
Formula: C13H9ClF3NO3
SMILES:   Clc1cc2c(NC(OC2(OCC#CC)C(F)(F)F)=O)cc1
InChI:   InChI=1/C13H9ClF3NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h4-5,7H,6H2,1H3,(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.666 g/mol  logS: -5.05112  SlogP: 4.38851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141534  Sterimol/B1: 2.84674  Sterimol/B2: 4.66016  Sterimol/B3: 5.38835
  Sterimol/B4: 5.75913  Sterimol/L: 13.1212 
 
 Surface and Volume Properties
  Accessible surface: 496.639  Positive charged surface: 187.827  Negative charged surface: 308.812  Volume: 247.5
  Hydrophobic surface: 279.557  Hydrophilic surface: 217.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.