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PUBCHEM-ZINC06062624

 MMsINC code: MMs03518832
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0141 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: 0.258857  Sterimol/B1: 2.67379  Sterimol/B2: 3.3509  Sterimol/B3: 5.98538
  Sterimol/B4: 8.79432  Sterimol/L: 13.7393 
 
 Surface and Volume Properties
  Accessible surface: 581.062  Positive charged surface: 322.861  Negative charged surface: 255.231  Volume: 322.5
  Hydrophobic surface: 435.424  Hydrophilic surface: 145.638
 
 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


MMs03518833
PUBCHEM-ZINC06062624