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ALFAAESAR-ZINC02164756

 MMsINC code: MMs00022673
Type: Ionized
Formula: C7H3FNO4-
SMILES:   Fc1cc([N+](=O)[O-])c(cc1)C(=O)[O-]
InChI:   InChI=1/C7H4FNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.385 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: 0.0516043  Sterimol/B1: 2.64034  Sterimol/B2: 3.01045  Sterimol/B3: 3.59511
  Sterimol/B4: 4.90913  Sterimol/L: 9.25665 
 
 Surface and Volume Properties
  Accessible surface: 318.927  Positive charged surface: 89.9631  Negative charged surface: 228.964  Volume: 136.75
  Hydrophobic surface: 164.131  Hydrophilic surface: 154.796
 
 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:


MMs00022672
ALFAAESAR-ZINC02164756