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PUBCHEM-ZINC03719537

 MMsINC code: MMs03056214
Type: Neutral
Formula: C16H13ClF3NO
SMILES:   Clc1cc(ccc1OC)C1Nc2c(C1)cc(cc2)C(F)(F)F
InChI:   InChI=1/C16H13ClF3NO/c1-22-15-5-2-9(7-12(15)17)14-8-10-6-11(16(18,19)20)3-4-13(10)21-14/h2-7,14,21H,8H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=93.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.733 g/mol  logS: -4.97433  SlogP: 5.48367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911917  Sterimol/B1: 2.90925  Sterimol/B2: 4.58212  Sterimol/B3: 4.65618
  Sterimol/B4: 4.69336  Sterimol/L: 16.4763 
 
 Surface and Volume Properties
  Accessible surface: 530.269  Positive charged surface: 262.26  Negative charged surface: 268.009  Volume: 276.375
  Hydrophobic surface: 396.949  Hydrophilic surface: 133.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.