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IBS-ZINC05482886

 MMsINC code: MMs01952373
Type: Neutral
Formula: C18H13ClF3NO3
SMILES:   Clc1ccc(cc1)-c1c(onc1C(F)(F)F)-c1ccc(OCC)cc1O
InChI:   InChI=1/C18H13ClF3NO3/c1-2-25-12-7-8-13(14(24)9-12)16-15(10-3-5-11(19)6-4-10)17(23-26-16)18(20,21)22/h3-9,24H,2H2,1H3

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Potential Energy
Epot(MMFF94)=120.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.753 g/mol  logS: -6.81219  SlogP: 6.0966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553781  Sterimol/B1: 3.29349  Sterimol/B2: 3.5787  Sterimol/B3: 6.35051
  Sterimol/B4: 6.4525  Sterimol/L: 15.3241 
 
 Surface and Volume Properties
  Accessible surface: 576.136  Positive charged surface: 264.39  Negative charged surface: 311.746  Volume: 311.125
  Hydrophobic surface: 385.873  Hydrophilic surface: 190.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.