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COMGENEX-ZINC06688088

 MMsINC code: MMs01182843
Type: Neutral
Formula: C19H17FN2O4
SMILES:   Fc1ccc(cc1)C1=NOC(C1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C19H17FN2O4/c20-14-8-6-13(7-9-14)15-11-17(26-22-15)18(23)21-16(19(24)25)10-12-4-2-1-3-5-12/h1-9,16-17H,10-11H2,(H,21,23)(H,24,25)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.353 g/mol  logS: -4.24086  SlogP: 2.13077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132333  Sterimol/B1: 2.13901  Sterimol/B2: 3.49677  Sterimol/B3: 3.71419
  Sterimol/B4: 8.90272  Sterimol/L: 15.1782 
 
 Surface and Volume Properties
  Accessible surface: 564.056  Positive charged surface: 294.465  Negative charged surface: 269.591  Volume: 321.75
  Hydrophobic surface: 398.285  Hydrophilic surface: 165.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01182844
COMGENEX-ZINC06688088