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PUBCHEM-ZINC03746192

 MMsINC code: MMs03068288
Type: Ionized
Formula: C17H10ClF3NO3-
SMILES:   Clc1cc(ccc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(=O)[O-]
InChI:   InChI=1/C17H11ClF3NO3/c18-10-3-1-2-9(6-10)16-13(8-15(23)24)12-7-11(25-17(19,20)21)4-5-14(12)22-16/h1-7,22H,8H2,(H,23,24)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.718 g/mol  logS: -6.2849  SlogP: 4.09917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459459  Sterimol/B1: 2.42258  Sterimol/B2: 2.80117  Sterimol/B3: 4.39344
  Sterimol/B4: 7.04878  Sterimol/L: 16.3772 
 
 Surface and Volume Properties
  Accessible surface: 544.977  Positive charged surface: 192.549  Negative charged surface: 347.863  Volume: 292.875
  Hydrophobic surface: 336.479  Hydrophilic surface: 208.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03068287
PUBCHEM-ZINC03746192