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ENAMINE-ZINC00077858

 MMsINC code: MMs01223221
Type: Tautomer
Formula: C9H7FNO3-
SMILES:   Fc1ccc(cc1)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.157 g/mol  logS: -2.08228  SlogP: -0.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222157  Sterimol/B1: 2.27001  Sterimol/B2: 2.7684  Sterimol/B3: 3.01262
  Sterimol/B4: 4.82795  Sterimol/L: 13.1191 
 
 Surface and Volume Properties
  Accessible surface: 374.208  Positive charged surface: 176.82  Negative charged surface: 197.388  Volume: 166.125
  Hydrophobic surface: 237.726  Hydrophilic surface: 136.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01223220
ENAMINE-ZINC00077858