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NCID-ZINC01570030

 MMsINC code: MMs02230476
Type: Neutral
Formula: C28H22N2O8
SMILES:   O(C)c1ccc(cc1)C(O)(C(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-]
)c1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H22N2O8/c1-37-25-14-12-22(13-15-25)28(32,21-10-6-3-7-11-21)26(19-8-4-2-5-9-19)38-27(31)20-16-23(29(33)34)18-24(17-20)30(35)36/h2-18,26,32H,1H3/t26-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.49 g/mol  logS: -8.49861  SlogP: 5.7528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208206  Sterimol/B1: 2.45128  Sterimol/B2: 4.45594  Sterimol/B3: 5.92494
  Sterimol/B4: 12.8467  Sterimol/L: 17.2529 
 
 Surface and Volume Properties
  Accessible surface: 765.722  Positive charged surface: 373.549  Negative charged surface: 392.173  Volume: 456.625
  Hydrophobic surface: 557.412  Hydrophilic surface: 208.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.