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AURORAFEINCHEMIE-ZINC02244270

 MMsINC code: MMs00452173
Type: Ionized
Formula: C6H3FNO2-
SMILES:   Fc1cc(cnc1)C(=O)[O-]
InChI:   InChI=1/C6H4FNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.093 g/mol  logS: -0.65157  SlogP: -0.4158  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51185e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0977  Sterimol/B3: 2.52183
  Sterimol/B4: 4.67982  Sterimol/L: 9.26456 
 
 Surface and Volume Properties
  Accessible surface: 278.494  Positive charged surface: 135.235  Negative charged surface: 143.259  Volume: 114.125
  Hydrophobic surface: 169.902  Hydrophilic surface: 108.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00452172
AURORAFEINCHEMIE-ZINC02244270