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ALFAAESAR-ZINC00158134

 MMsINC code: MMs00020364
Type: Ionized
Formula: C7H3FNO4-
SMILES:   Fc1cc(C(=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.102 g/mol  logS: -2.69994  SlogP: 0.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515112  Sterimol/B1: 2.65755  Sterimol/B2: 2.99174  Sterimol/B3: 3.20866
  Sterimol/B4: 5.35787  Sterimol/L: 9.16307 
 
 Surface and Volume Properties
  Accessible surface: 320.201  Positive charged surface: 93.4905  Negative charged surface: 226.71  Volume: 135.875
  Hydrophobic surface: 162.147  Hydrophilic surface: 158.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00020363
ALFAAESAR-ZINC00158134