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CHEMBLOCK-ZINC04602838

 MMsINC code: MMs00561383
Type: Neutral
Formula: C19H18ClF3N2O2
SMILES:   Clc1ccc(cc1)C(N1CCOCC1)C(=O)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H18ClF3N2O2/c20-15-6-4-13(5-7-15)17(25-8-10-27-11-9-25)18(26)24-16-3-1-2-14(12-16)19(21,22)23/h1-7,12,17H,8-11H2,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.812 g/mol  logS: -5.33508  SlogP: 4.7778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132122  Sterimol/B1: 2.555  Sterimol/B2: 5.61056  Sterimol/B3: 5.89598
  Sterimol/B4: 7.44666  Sterimol/L: 15.5308 
 
 Surface and Volume Properties
  Accessible surface: 616.255  Positive charged surface: 311.125  Negative charged surface: 305.13  Volume: 337.25
  Hydrophobic surface: 479.452  Hydrophilic surface: 136.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00561384
CHEMBLOCK-ZINC04602838