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PUBCHEM-ZINC03742550

 MMsINC code: MMs03067460
Type: Neutral
Formula: C17H11F4NO2
SMILES:   Fc1c2[nH]c(-c3cc(ccc3)C(F)(F)F)c(c2ccc1)CC(O)=O
InChI:   InChI=1/C17H11F4NO2/c18-13-6-2-5-11-12(8-14(23)24)15(22-16(11)13)9-3-1-4-10(7-9)17(19,20)21/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)=64.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.272 g/mol  logS: -5.45236  SlogP: 4.93137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106023  Sterimol/B1: 2.1716  Sterimol/B2: 4.74685  Sterimol/B3: 5.27756
  Sterimol/B4: 5.99629  Sterimol/L: 14.4022 
 
 Surface and Volume Properties
  Accessible surface: 520.543  Positive charged surface: 217.981  Negative charged surface: 298.44  Volume: 273.875
  Hydrophobic surface: 308.978  Hydrophilic surface: 211.565
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067461
PUBCHEM-ZINC03742550