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COMGENEX-ZINC06687839

 MMsINC code: MMs01182358
Type: Neutral
Formula: C19H17FN2O4
SMILES:   Fc1cc(ccc1)C1=NOC(C1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C19H17FN2O4/c20-14-8-4-7-13(10-14)15-11-17(26-22-15)18(23)21-16(19(24)25)9-12-5-2-1-3-6-12/h1-8,10,16-17H,9,11H2,(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)=82.8527 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: 0.133612  Sterimol/B1: 2.12719  Sterimol/B2: 3.52419  Sterimol/B3: 3.70716
  Sterimol/B4: 8.9032  Sterimol/L: 14.9625 
 
 Surface and Volume Properties
  Accessible surface: 562.384  Positive charged surface: 292.146  Negative charged surface: 270.238  Volume: 324.5
  Hydrophobic surface: 396.614  Hydrophilic surface: 165.77
 
 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


MMs01182359
COMGENEX-ZINC06687839