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ENAMINE-ZINC05032159

 MMsINC code: MMs01577647
Type: Neutral
Formula: C14H9BrFNO4
SMILES:   Brc1cc(F)c(cc1)COC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H9BrFNO4/c15-10-6-5-9(12(16)7-10)8-21-14(18)11-3-1-2-4-13(11)17(19)20/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=68.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.131 g/mol  logS: -5.71011  SlogP: 4.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537117  Sterimol/B1: 2.46096  Sterimol/B2: 2.47438  Sterimol/B3: 4.01977
  Sterimol/B4: 6.30199  Sterimol/L: 15.5458 
 
 Surface and Volume Properties
  Accessible surface: 514.771  Positive charged surface: 190.171  Negative charged surface: 324.6  Volume: 263.375
  Hydrophobic surface: 417.866  Hydrophilic surface: 96.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.