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OTAVA-ZINC05009313

 MMsINC code: MMs02586446
Type: Neutral
Formula: C22H16N2O4
SMILES:   OC(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C22H16N2O4/c25-19(26)11-13-5-8-15(9-6-13)24-21-17-10-7-14-3-1-2-4-16(14)20(17)23-12-18(21)22(27)28/h1-10,12H,11H2,(H,23,24)(H,25,26)(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -5.47189  SlogP: 4.45687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104066  Sterimol/B1: 2.72555  Sterimol/B2: 3.05302  Sterimol/B3: 4.82895
  Sterimol/B4: 8.84648  Sterimol/L: 17.1802 
 
 Surface and Volume Properties
  Accessible surface: 608.033  Positive charged surface: 364.234  Negative charged surface: 229.702  Volume: 342.625
  Hydrophobic surface: 404.497  Hydrophilic surface: 203.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02586447
OTAVA-ZINC05009313