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NCID-ZINC01666551

 MMsINC code: MMs02302746
Type: Neutral
Formula: C22H24N2O7
SMILES:   O(C(=O)C(C(=O)C)(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O
-])cc1)CC
InChI:   InChI=1/C22H24N2O7/c1-3-31-21(26)22(16(2)25,14-12-17-4-8-19(9-5-17)23(27)28)15-13-18-6-10-20(11-7-18)24(29)30/h4-11H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.441 g/mol  logS: -6.56531  SlogP: 4.20684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134161  Sterimol/B1: 2.51391  Sterimol/B2: 4.40923  Sterimol/B3: 5.28838
  Sterimol/B4: 9.09439  Sterimol/L: 19.0039 
 
 Surface and Volume Properties
  Accessible surface: 686.865  Positive charged surface: 308.573  Negative charged surface: 378.292  Volume: 388.875
  Hydrophobic surface: 458.374  Hydrophilic surface: 228.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.