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IBS-ZINC05209786

 MMsINC code: MMs01931314
Type: Neutral
Formula: C18H14ClF3N2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C(F)(F)F)-c1ccc(OCC)cc1O
InChI:   InChI=1/C18H14ClF3N2O2/c1-2-26-12-7-8-13(14(25)9-12)16-15(10-3-5-11(19)6-4-10)17(24-23-16)18(20,21)22/h3-9,25H,2H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=76.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.769 g/mol  logS: -6.60188  SlogP: 5.8317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086282  Sterimol/B1: 3.07061  Sterimol/B2: 4.28602  Sterimol/B3: 5.95818
  Sterimol/B4: 6.64569  Sterimol/L: 15.5663 
 
 Surface and Volume Properties
  Accessible surface: 586.251  Positive charged surface: 288.544  Negative charged surface: 297.707  Volume: 317.375
  Hydrophobic surface: 363.928  Hydrophilic surface: 222.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.