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COMGENEX-ZINC06687841

 MMsINC code: MMs01182363
Type: Ionized
Formula: C19H16FN2O4-
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)/p-1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.345 g/mol  logS: -4.50131  SlogP: 0.79607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438877  Sterimol/B1: 2.48489  Sterimol/B2: 3.37128  Sterimol/B3: 3.81711
  Sterimol/B4: 8.41558  Sterimol/L: 16.9194 
 
 Surface and Volume Properties
  Accessible surface: 595.822  Positive charged surface: 293.094  Negative charged surface: 302.728  Volume: 319.75
  Hydrophobic surface: 442.014  Hydrophilic surface: 153.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01182362
COMGENEX-ZINC06687841