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IBS-ZINC02271112

 MMsINC code: MMs01820153
Type: Neutral
Formula: C22H16N2O4
SMILES:   OC(=O)c1c2c(nc(c1)-c1nc3c(cc(cc3)C)c(c1)C(O)=O)cccc2C
InChI:   InChI=1/C22H16N2O4/c1-11-6-7-16-13(8-11)14(21(25)26)9-18(23-16)19-10-15(22(27)28)20-12(2)4-3-5-17(20)24-19/h3-10H,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -5.81258  SlogP: 4.46324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0072201  Sterimol/B1: 2.74575  Sterimol/B2: 2.79166  Sterimol/B3: 4.52239
  Sterimol/B4: 7.0275  Sterimol/L: 17.1814 
 
 Surface and Volume Properties
  Accessible surface: 594.973  Positive charged surface: 329.209  Negative charged surface: 255.89  Volume: 338.25
  Hydrophobic surface: 395.116  Hydrophilic surface: 199.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01820154
IBS-ZINC02271112