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ASINEX-ZINC00421759

 MMsINC code: MMs00133911
Type: Neutral
Formula: C13H10FNO2
SMILES:   Fc1cc2c(nc3c(CCC3)c2C(O)=O)cc1
InChI:   InChI=1/C13H10FNO2/c14-7-4-5-11-9(6-7)12(13(16)17)8-2-1-3-10(8)15-11/h4-6H,1-3H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.226 g/mol  logS: -2.81139  SlogP: 2.56074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046694  Sterimol/B1: 2.73547  Sterimol/B2: 2.99756  Sterimol/B3: 3.20918
  Sterimol/B4: 6.73491  Sterimol/L: 12.207 
 
 Surface and Volume Properties
  Accessible surface: 413.508  Positive charged surface: 232.431  Negative charged surface: 175.541  Volume: 204.75
  Hydrophobic surface: 311.361  Hydrophilic surface: 102.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00133912
ASINEX-ZINC00421759