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IBS-ZINC05482807

 MMsINC code: MMs01952335
Type: Neutral
Formula: C16H9ClF3NO3
SMILES:   Clc1ccc(cc1)-c1c(onc1C(F)(F)F)-c1ccc(O)cc1O
InChI:   InChI=1/C16H9ClF3NO3/c17-9-3-1-8(2-4-9)13-14(24-21-15(13)16(18,19)20)11-6-5-10(22)7-12(11)23/h1-7,22-23H

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Potential Energy
Epot(MMFF94)=112.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.699 g/mol  logS: -6.07265  SlogP: 5.4035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886389  Sterimol/B1: 2.3732  Sterimol/B2: 4.44627  Sterimol/B3: 5.84782
  Sterimol/B4: 5.92287  Sterimol/L: 11.9607 
 
 Surface and Volume Properties
  Accessible surface: 517.534  Positive charged surface: 210.656  Negative charged surface: 306.878  Volume: 276.625
  Hydrophobic surface: 304.583  Hydrophilic surface: 212.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.