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APOLLO-ZINC02243139

 MMsINC code: MMs00051116
Type: Ionized
Formula: C13H9FNO2-
SMILES:   Fc1cc(Nc2cc(ccc2)C(=O)[O-])ccc1
InChI:   InChI=1/C13H10FNO2/c14-10-4-2-6-12(8-10)15-11-5-1-3-9(7-11)13(16)17/h1-8,15H,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.218 g/mol  logS: -3.53003  SlogP: 1.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440117  Sterimol/B1: 2.41495  Sterimol/B2: 2.84083  Sterimol/B3: 3.20408
  Sterimol/B4: 6.30946  Sterimol/L: 12.7697 
 
 Surface and Volume Properties
  Accessible surface: 428.688  Positive charged surface: 195.438  Negative charged surface: 233.25  Volume: 209.125
  Hydrophobic surface: 324.754  Hydrophilic surface: 103.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00051115
APOLLO-ZINC02243139