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NCID-ZINC01615445

 MMsINC code: MMs02265101
Type: Neutral
Formula: C16H14N2O6
SMILES:   O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1OC)CC=C
InChI:   InChI=1/C16H14N2O6/c1-3-4-11-5-7-15(16(9-11)23-2)24-14-8-6-12(17(19)20)10-13(14)18(21)22/h3,5-10H,1,4H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.296 g/mol  logS: -6.27004  SlogP: 4.03237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141276  Sterimol/B1: 2.34159  Sterimol/B2: 4.58037  Sterimol/B3: 5.45007
  Sterimol/B4: 7.08145  Sterimol/L: 16.817 
 
 Surface and Volume Properties
  Accessible surface: 561.967  Positive charged surface: 287.22  Negative charged surface: 274.747  Volume: 288.5
  Hydrophobic surface: 351.628  Hydrophilic surface: 210.339
 
 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.