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NCID-ZINC01684100

 MMsINC code: MMs02317591
Type: Neutral
Formula: C14H12N2O6
SMILES:   O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1OC)C
InChI:   InChI=1/C14H12N2O6/c1-9-3-5-13(14(7-9)21-2)22-12-6-4-10(15(17)18)8-11(12)16(19)20/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.258 g/mol  logS: -5.27235  SlogP: 3.61232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201626  Sterimol/B1: 3.14396  Sterimol/B2: 4.29177  Sterimol/B3: 5.58367
  Sterimol/B4: 6.21766  Sterimol/L: 14.4926 
 
 Surface and Volume Properties
  Accessible surface: 511.368  Positive charged surface: 252.143  Negative charged surface: 259.225  Volume: 258.625
  Hydrophobic surface: 349.119  Hydrophilic surface: 162.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.