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NCID-ZINC01763948

 MMsINC code: MMs02368750
Type: Neutral
Formula: C19H18N2O8
SMILES:   O(C(=O)C(Cc1ccccc1[N+](=O)[O-])(Cc1ccccc1[N+](=O)[O-])C(O)=O
)CC
InChI:   InChI=1/C19H18N2O8/c1-2-29-18(24)19(17(22)23,11-13-7-3-5-9-15(13)20(25)26)12-14-8-4-6-10-16(14)21(27)28/h3-10H,2,11-12H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.359 g/mol  logS: -5.192  SlogP: 2.92224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26967  Sterimol/B1: 2.49522  Sterimol/B2: 3.49193  Sterimol/B3: 5.58495
  Sterimol/B4: 8.9283  Sterimol/L: 14.6595 
 
 Surface and Volume Properties
  Accessible surface: 602.738  Positive charged surface: 304.054  Negative charged surface: 298.684  Volume: 336.625
  Hydrophobic surface: 370.778  Hydrophilic surface: 231.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02368751
NCID-ZINC01763948