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ENAMINE-ZINC03328893

 MMsINC code: MMs01375329
Type: Neutral
Formula: C17H9ClF3NO2
SMILES:   Clc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccccc1C(F)(F)F
InChI:   InChI=1/C17H9ClF3NO2/c18-12-6-3-5-11(8-12)15-22-14(16(23)24-15)9-10-4-1-2-7-13(10)17(19,20)21/h1-9H/b14-9-

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Potential Energy
Epot(MMFF94)=90.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.711 g/mol  logS: -6.84785  SlogP: 5.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00997761  Sterimol/B1: 2.19015  Sterimol/B2: 3.11553  Sterimol/B3: 3.14919
  Sterimol/B4: 8.04419  Sterimol/L: 15.2208 
 
 Surface and Volume Properties
  Accessible surface: 534.699  Positive charged surface: 185.085  Negative charged surface: 349.615  Volume: 282.5
  Hydrophobic surface: 362.495  Hydrophilic surface: 172.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.