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NCID-ZINC01588248

 MMsINC code: MMs02243859
Type: Neutral
Formula: C22H16N2O6
SMILES:   o1nc(-c2noc(-c3ccccc3)c2CC(O)=O)c(CC(O)=O)c1-c1ccccc1
InChI:   InChI=1/C22H16N2O6/c25-17(26)11-15-19(23-29-21(15)13-7-3-1-4-8-13)20-16(12-18(27)28)22(30-24-20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,25,26)(H,27,28)

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Potential Energy
Epot(MMFF94)=103.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.378 g/mol  logS: -5.89366  SlogP: 3.91774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610186  Sterimol/B1: 3.43848  Sterimol/B2: 3.82059  Sterimol/B3: 5.04231
  Sterimol/B4: 6.13438  Sterimol/L: 19.2292 
 
 Surface and Volume Properties
  Accessible surface: 648.157  Positive charged surface: 345.346  Negative charged surface: 302.811  Volume: 357.375
  Hydrophobic surface: 440.196  Hydrophilic surface: 207.961
 
 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


MMs02243860
NCID-ZINC01588248