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COMGENEX-ZINC06739683

 MMsINC code: MMs01198558
Type: Neutral
Formula: C17H14FNO2
SMILES:   Fc1cc(ccc1)C(CC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H14FNO2/c18-12-5-3-4-11(8-12)14(9-17(20)21)15-10-19-16-7-2-1-6-13(15)16/h1-8,10,14,19H,9H2,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.302 g/mol  logS: -3.52501  SlogP: 3.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268188  Sterimol/B1: 2.45409  Sterimol/B2: 2.70593  Sterimol/B3: 5.80745
  Sterimol/B4: 7.1017  Sterimol/L: 13.3373 
 
 Surface and Volume Properties
  Accessible surface: 495.998  Positive charged surface: 265.186  Negative charged surface: 227.793  Volume: 263.125
  Hydrophobic surface: 375.456  Hydrophilic surface: 120.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01198559
COMGENEX-ZINC06739683