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MAYBRIDGE-ZINC00140714

 MMsINC code: MMs02139439
Type: Neutral
Formula: C17H12ClF2NO2
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(O)c1ccc(F)cc1
InChI:   InChI=1/C17H12ClF2NO2/c1-9-14(17(22)10-5-7-11(19)8-6-10)16(21-23-9)15-12(18)3-2-4-13(15)20/h2-8,17,22H,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.737 g/mol  logS: -5.60297  SlogP: 4.75882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175914  Sterimol/B1: 2.47382  Sterimol/B2: 4.33802  Sterimol/B3: 4.49579
  Sterimol/B4: 7.84975  Sterimol/L: 13.1518 
 
 Surface and Volume Properties
  Accessible surface: 500.279  Positive charged surface: 196.198  Negative charged surface: 304.082  Volume: 281.375
  Hydrophobic surface: 451.458  Hydrophilic surface: 48.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.