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PUBCHEM-ZINC03651444

 MMsINC code: MMs03034142
Type: Neutral
Formula: C14H6F7NO2
SMILES:   Fc1c(C(O)=O)c(Nc2cc(ccc2)C(F)(F)F)c(F)c(F)c1F
InChI:   InChI=1/C14H6F7NO2/c15-8-7(13(23)24)12(11(18)10(17)9(8)16)22-6-3-1-2-5(4-6)14(19,20)21/h1-4,22H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.193 g/mol  logS: -5.21107  SlogP: 5.0151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224226  Sterimol/B1: 3.50681  Sterimol/B2: 3.75908  Sterimol/B3: 4.52393
  Sterimol/B4: 5.88139  Sterimol/L: 12.128 
 
 Surface and Volume Properties
  Accessible surface: 487.112  Positive charged surface: 161.519  Negative charged surface: 325.593  Volume: 245.875
  Hydrophobic surface: 289.149  Hydrophilic surface: 197.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03034143
PUBCHEM-ZINC03651444