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CHEMBLOCK-ZINC04149788

 MMsINC code: MMs00544142
Type: Neutral
Formula: C12H11ClF3NO2
SMILES:   Clc1ccc(cc1)C(=O)\C=C(/NCCO)\C(F)(F)F
InChI:   InChI=1/C12H11ClF3NO2/c13-9-3-1-8(2-4-9)10(19)7-11(12(14,15)16)17-5-6-18/h1-4,7,17-18H,5-6H2/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.672 g/mol  logS: -3.64284  SlogP: 2.9707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022122  Sterimol/B1: 2.66404  Sterimol/B2: 2.86116  Sterimol/B3: 2.9728
  Sterimol/B4: 6.44297  Sterimol/L: 15.3373 
 
 Surface and Volume Properties
  Accessible surface: 479.196  Positive charged surface: 209.847  Negative charged surface: 269.349  Volume: 233.75
  Hydrophobic surface: 303.869  Hydrophilic surface: 175.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00544143
CHEMBLOCK-ZINC04149788