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PUBCHEM-ZINC03752159

 MMsINC code: MMs03070167
Type: Neutral
Formula: C20H19F4NO2
SMILES:   Fc1ccccc1C(N1CCCCC1C(O)=O)c1ccccc1C(F)(F)F
InChI:   InChI=1/C20H19F4NO2/c21-16-10-4-2-8-14(16)18(25-12-6-5-11-17(25)19(26)27)13-7-1-3-9-15(13)20(22,23)24/h1-4,7-10,17-18H,5-6,11-12H2,(H,26,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.369 g/mol  logS: -5.12575  SlogP: 5.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407005  Sterimol/B1: 2.54284  Sterimol/B2: 4.26671  Sterimol/B3: 5.95798
  Sterimol/B4: 7.01604  Sterimol/L: 11.8268 
 
 Surface and Volume Properties
  Accessible surface: 535.481  Positive charged surface: 278.827  Negative charged surface: 256.654  Volume: 323.375
  Hydrophobic surface: 399.056  Hydrophilic surface: 136.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03070168
PUBCHEM-ZINC03752159