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NCID-ZINC01662446

 MMsINC code: MMs02299228
Type: Neutral
Formula: C13H6FNO3
SMILES:   Fc1cc-2c(cc1)C(=O)c1cc([N+](=O)[O-])ccc1-2
InChI:   InChI=1/C13H6FNO3/c14-7-1-3-10-11(5-7)9-4-2-8(15(17)18)6-12(9)13(10)16/h1-6H

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Potential Energy
Epot(MMFF94)=75.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.193 g/mol  logS: -5.32378  SlogP: 2.9453  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.12721e-07  Sterimol/B1: 2.09705  Sterimol/B2: 2.09875  Sterimol/B3: 2.71865
  Sterimol/B4: 6.05273  Sterimol/L: 13.4953 
 
 Surface and Volume Properties
  Accessible surface: 410.221  Positive charged surface: 151.136  Negative charged surface: 247.437  Volume: 201.5
  Hydrophobic surface: 282.877  Hydrophilic surface: 127.344
 
 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.