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PUBCHEM-ZINC03746211

 MMsINC code: MMs03068303
Type: Neutral
Formula: C17H11F4NO3
SMILES:   Fc1ccccc1-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(O)=O
InChI:   InChI=1/C17H11F4NO3/c18-13-4-2-1-3-10(13)16-12(8-15(23)24)11-7-9(25-17(19,20)21)5-6-14(11)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)=66.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.271 g/mol  logS: -5.58514  SlogP: 4.91957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808663  Sterimol/B1: 2.49264  Sterimol/B2: 3.36863  Sterimol/B3: 4.94873
  Sterimol/B4: 6.73627  Sterimol/L: 16.3217 
 
 Surface and Volume Properties
  Accessible surface: 538.636  Positive charged surface: 235.938  Negative charged surface: 298.479  Volume: 283.125
  Hydrophobic surface: 312.466  Hydrophilic surface: 226.17
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068304
PUBCHEM-ZINC03746211