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NCID-ZINC01588248

 MMsINC code: MMs02243860
Type: Ionized
Formula: C22H14N2O6-2
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)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.362 g/mol  logS: -6.41456  SlogP: 1.24834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477051  Sterimol/B1: 3.3629  Sterimol/B2: 4.50952  Sterimol/B3: 4.78397
  Sterimol/B4: 4.87244  Sterimol/L: 19.3345 
 
 Surface and Volume Properties
  Accessible surface: 632.227  Positive charged surface: 284.089  Negative charged surface: 348.138  Volume: 357.875
  Hydrophobic surface: 434.07  Hydrophilic surface: 198.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02243859
NCID-ZINC01588248