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PUBCHEM-ZINC03752163

 MMsINC code: MMs03070171
Type: Neutral
Formula: C20H18ClF4NO2
SMILES:   Clc1ccc(cc1C(N1CCCCC1C(O)=O)c1ccccc1F)C(F)(F)F
InChI:   InChI=1/C20H18ClF4NO2/c21-15-9-8-12(20(23,24)25)11-14(15)18(13-5-1-2-6-16(13)22)26-10-4-3-7-17(26)19(27)28/h1-2,5-6,8-9,11,17-18H,3-4,7,10H2,(H,27,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.814 g/mol  logS: -5.86004  SlogP: 5.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.442481  Sterimol/B1: 3.47635  Sterimol/B2: 3.66498  Sterimol/B3: 6.18317
  Sterimol/B4: 7.49851  Sterimol/L: 12.3059 
 
 Surface and Volume Properties
  Accessible surface: 563.156  Positive charged surface: 253.007  Negative charged surface: 310.148  Volume: 336.875
  Hydrophobic surface: 405.74  Hydrophilic surface: 157.416
 
 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: no related molecules available.