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PUBCHEM-ZINC06227161

 MMsINC code: MMs03622219
Type: Neutral
Formula: C20H19ClF3NO2
SMILES:   Clc1ccccc1C(N1CCCCC1C(O)=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C20H19ClF3NO2/c21-16-6-2-1-5-15(16)18(25-12-4-3-7-17(25)19(26)27)13-8-10-14(11-9-13)20(22,23)24/h1-2,5-6,8-11,17-18H,3-4,7,12H2,(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)=133.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.824 g/mol  logS: -5.56506  SlogP: 5.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293348  Sterimol/B1: 3.06699  Sterimol/B2: 4.28416  Sterimol/B3: 4.9713
  Sterimol/B4: 8.21663  Sterimol/L: 13.2116 
 
 Surface and Volume Properties
  Accessible surface: 564.968  Positive charged surface: 275.954  Negative charged surface: 289.014  Volume: 337
  Hydrophobic surface: 391.885  Hydrophilic surface: 173.083
 
 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.