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ALFAAESAR-ZINC01706176

 MMsINC code: MMs00022013
Type: Neutral
Formula: C7H6FNO3
SMILES:   Fc1cc([N+](=O)[O-])ccc1OC
InChI:   InChI=1/C7H6FNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.127 g/mol  logS: -2.52047  SlogP: 1.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151466  Sterimol/B1: 2.37398  Sterimol/B2: 2.37514  Sterimol/B3: 3.46442
  Sterimol/B4: 4.52487  Sterimol/L: 11.5358 
 
 Surface and Volume Properties
  Accessible surface: 331.569  Positive charged surface: 163.924  Negative charged surface: 167.645  Volume: 138.375
  Hydrophobic surface: 240.855  Hydrophilic surface: 90.714
 
 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.