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ALFAAESAR-ZINC02164756

 MMsINC code: MMs00022672
Type: Neutral
Formula: C7H4FNO4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.11 g/mol  logS: -2.43949  SlogP: 1.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203402  Sterimol/B1: 2.50836  Sterimol/B2: 2.56689  Sterimol/B3: 2.65204
  Sterimol/B4: 6.29825  Sterimol/L: 9.98567 
 
 Surface and Volume Properties
  Accessible surface: 325.808  Positive charged surface: 129.588  Negative charged surface: 196.22  Volume: 138.25
  Hydrophobic surface: 168.009  Hydrophilic surface: 157.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00022673
ALFAAESAR-ZINC02164756