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NANOSIN-ZINC01278561

 MMsINC code: MMs02193784
Type: Neutral
Formula: C16H9BrF3NO3
SMILES:   Brc1ccc(cc1)-c1c(onc1C(F)(F)F)-c1ccc(O)cc1O
InChI:   InChI=1/C16H9BrF3NO3/c17-9-3-1-8(2-4-9)13-14(24-21-15(13)16(18,19)20)11-6-5-10(22)7-12(11)23/h1-7,22-23H

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Potential Energy
Epot(MMFF94)=112.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.15 g/mol  logS: -6.42875  SlogP: 5.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885178  Sterimol/B1: 2.37261  Sterimol/B2: 4.446  Sterimol/B3: 5.91421
  Sterimol/B4: 6.10881  Sterimol/L: 12.0137 
 
 Surface and Volume Properties
  Accessible surface: 531.181  Positive charged surface: 205.433  Negative charged surface: 325.748  Volume: 288.5
  Hydrophobic surface: 318.799  Hydrophilic surface: 212.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.