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PUBCHEM-ZINC03746229

 MMsINC code: MMs03068315
Type: Neutral
Formula: C17H10F5NO3
SMILES:   Fc1cc(F)ccc1-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(O)=O
InChI:   InChI=1/C17H10F5NO3/c18-8-1-3-10(13(19)5-8)16-12(7-15(24)25)11-6-9(26-17(20,21)22)2-4-14(11)23-16/h1-6,23H,7H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.261 g/mol  logS: -5.88012  SlogP: 5.05867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564424  Sterimol/B1: 2.75153  Sterimol/B2: 3.14636  Sterimol/B3: 3.51996
  Sterimol/B4: 6.99027  Sterimol/L: 16.6031 
 
 Surface and Volume Properties
  Accessible surface: 536.517  Positive charged surface: 230.42  Negative charged surface: 302.516  Volume: 283.625
  Hydrophobic surface: 321.039  Hydrophilic surface: 215.478
 
 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


MMs03068316
PUBCHEM-ZINC03746229