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PUBCHEM-ZINC02949938

 MMsINC code: MMs02965264
Type: Ionized
Formula: C22H14N2O9-2
SMILES:   O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1cc(NC(=O)COc2cc([N+](=O)[
O-])ccc2)ccc1
InChI:   InChI=1/C22H16N2O9/c25-20(12-32-15-5-2-4-14(10-15)24(30)31)23-13-3-1-6-16(9-13)33-17-7-8-18(21(26)27)19(11-17)22(28)29/h1-11H,12H2,(H,23,25)(H,26,27)(H,28,29)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.359 g/mol  logS: -6.46433  SlogP: 1.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373966  Sterimol/B1: 2.55007  Sterimol/B2: 4.02284  Sterimol/B3: 4.08101
  Sterimol/B4: 10.0785  Sterimol/L: 20.3395 
 
 Surface and Volume Properties
  Accessible surface: 716.676  Positive charged surface: 299.295  Negative charged surface: 417.38  Volume: 380.75
  Hydrophobic surface: 417.644  Hydrophilic surface: 299.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02965263
PUBCHEM-ZINC02949938