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PUBCHEM-ZINC06504396

 MMsINC code: MMs03773479
Type: Neutral
Formula: C21H21ClF3NO2
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCCCC1C(O)=O)c1cc(ccc1)C
InChI:   InChI=1/C21H21ClF3NO2/c1-13-5-4-6-14(11-13)19(26-10-3-2-7-18(26)20(27)28)15-8-9-17(22)16(12-15)21(23,24)25/h4-6,8-9,11-12,18-19H,2-3,7,10H2,1H3,(H,27,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.851 g/mol  logS: -6.03898  SlogP: 6.10272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280157  Sterimol/B1: 2.41491  Sterimol/B2: 2.47604  Sterimol/B3: 6.23637
  Sterimol/B4: 9.60095  Sterimol/L: 13.4641 
 
 Surface and Volume Properties
  Accessible surface: 596.246  Positive charged surface: 307.699  Negative charged surface: 288.547  Volume: 354
  Hydrophobic surface: 452.974  Hydrophilic surface: 143.272
 
 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.