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PUBCHEM-ZINC06062626

 MMsINC code: MMs03518834
Type: Neutral
Formula: C20H17FN2O3
SMILES:   Fc1ccc(cc1)\C=C/C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C20H17FN2O3/c21-15-8-5-13(6-9-15)7-10-19(24)23-18(20(25)26)11-14-12-22-17-4-2-1-3-16(14)17/h1-10,12,18,22H,11H2,(H,23,24)(H,25,26)/b10-7-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.365 g/mol  logS: -4.44692  SlogP: 3.13227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22662  Sterimol/B1: 2.55648  Sterimol/B2: 3.31373  Sterimol/B3: 6.83595
  Sterimol/B4: 6.91956  Sterimol/L: 14.0008 
 
 Surface and Volume Properties
  Accessible surface: 594.725  Positive charged surface: 327.51  Negative charged surface: 263.332  Volume: 325.125
  Hydrophobic surface: 457.053  Hydrophilic surface: 137.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03518835
PUBCHEM-ZINC06062626