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CHEMBRIDGE-ZINC01865682

 MMsINC code: MMs00699291
Type: Neutral
Formula: C22H16N2O9
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1OC)COC(=O)c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C22H16N2O9/c1-31-20-12-14(13-32-21(25)15-3-7-17(8-4-15)23(27)28)2-11-19(20)33-22(26)16-5-9-18(10-6-16)24(29)30/h2-12H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.375 g/mol  logS: -7.27941  SlogP: 4.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483986  Sterimol/B1: 2.34886  Sterimol/B2: 3.25478  Sterimol/B3: 6.5316
  Sterimol/B4: 7.16369  Sterimol/L: 23.6808 
 
 Surface and Volume Properties
  Accessible surface: 734.623  Positive charged surface: 354.509  Negative charged surface: 380.114  Volume: 382.875
  Hydrophobic surface: 495.926  Hydrophilic surface: 238.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.