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COMGENEX-ZINC06740756

 MMsINC code: MMs01199590
Type: Neutral
Formula: C17H13F2NO2
SMILES:   Fc1cc(F)ccc1C(CC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H13F2NO2/c18-10-5-6-11(15(19)7-10)13(8-17(21)22)14-9-20-16-4-2-1-3-12(14)16/h1-7,9,13,20H,8H2,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.292 g/mol  logS: -3.81999  SlogP: 4.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268151  Sterimol/B1: 2.67832  Sterimol/B2: 2.78163  Sterimol/B3: 5.81859
  Sterimol/B4: 7.12869  Sterimol/L: 13.5731 
 
 Surface and Volume Properties
  Accessible surface: 496.761  Positive charged surface: 253.868  Negative charged surface: 239.874  Volume: 265.375
  Hydrophobic surface: 376.22  Hydrophilic surface: 120.541
 
 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


MMs01199591
COMGENEX-ZINC06740756