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PUBCHEM-ZINC03177013

 MMsINC code: MMs03005428
Type: Neutral
Formula: C22H16N2O5
SMILES:   O(c1cc2c(nc(cc2C(O)=O)C)cc1)c1cc2c(nc(cc2C(O)=O)C)cc1
InChI:   InChI=1/C22H16N2O5/c1-11-7-17(21(25)26)15-9-13(3-5-19(15)23-11)29-14-4-6-20-16(10-14)18(22(27)28)8-12(2)24-20/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)=109.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.379 g/mol  logS: -4.91025  SlogP: 4.58854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812327  Sterimol/B1: 2.16345  Sterimol/B2: 3.25603  Sterimol/B3: 5.65336
  Sterimol/B4: 6.68772  Sterimol/L: 18.2743 
 
 Surface and Volume Properties
  Accessible surface: 636.39  Positive charged surface: 370.684  Negative charged surface: 255.957  Volume: 348.75
  Hydrophobic surface: 426.889  Hydrophilic surface: 209.501
 
 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


MMs03005429
PUBCHEM-ZINC03177013