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PUBCHEM-ZINC03080341

 MMsINC code: MMs02990891
Type: Neutral
Formula: C20H15BrFNO
SMILES:   Brc1ccc(\N=C\c2ccc(OCc3ccc(F)cc3)cc2)cc1
InChI:   InChI=1/C20H15BrFNO/c21-17-5-9-19(10-6-17)23-13-15-3-11-20(12-4-15)24-14-16-1-7-18(22)8-2-16/h1-13H,14H2/b23-13+

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Potential Energy
Epot(MMFF94)=75.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.248 g/mol  logS: -6.51327  SlogP: 6.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286237  Sterimol/B1: 2.32179  Sterimol/B2: 3.60064  Sterimol/B3: 4.22867
  Sterimol/B4: 4.4608  Sterimol/L: 22.1709 
 
 Surface and Volume Properties
  Accessible surface: 629.976  Positive charged surface: 293.72  Negative charged surface: 336.256  Volume: 330.5
  Hydrophobic surface: 604.207  Hydrophilic surface: 25.769
 
 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.