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PUBCHEM-ZINC03746193

 MMsINC code: MMs03068289
Type: Neutral
Formula: C17H11ClF3NO3
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(O)=O
InChI:   InChI=1/C17H11ClF3NO3/c18-10-3-1-9(2-4-10)16-13(8-15(23)24)12-7-11(25-17(19,20)21)5-6-14(12)22-16/h1-7,22H,8H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.726 g/mol  logS: -6.02445  SlogP: 5.43387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386521  Sterimol/B1: 2.50989  Sterimol/B2: 2.57475  Sterimol/B3: 3.63888
  Sterimol/B4: 7.6427  Sterimol/L: 17.5359 
 
 Surface and Volume Properties
  Accessible surface: 550.008  Positive charged surface: 213.144  Negative charged surface: 333.675  Volume: 293.25
  Hydrophobic surface: 329.586  Hydrophilic surface: 220.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03068290
PUBCHEM-ZINC03746193