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NCID-ZINC05606237

 MMsINC code: MMs02479716
Type: Neutral
Formula: C14H6N2O8
SMILES:   Oc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(c([N+](=O)[O-])c(O)cc1)C2=O
InChI:   InChI=1/C14H6N2O8/c17-7-3-1-5-9(11(7)15(21)22)14(20)6-2-4-8(18)12(16(23)24)10(6)13(5)19/h1-4,17-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.208 g/mol  logS: -4.74156  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200296  Sterimol/B1: 2.49988  Sterimol/B2: 2.85195  Sterimol/B3: 2.86236
  Sterimol/B4: 6.83079  Sterimol/L: 13.5685 
 
 Surface and Volume Properties
  Accessible surface: 469.103  Positive charged surface: 177.166  Negative charged surface: 291.937  Volume: 244.25
  Hydrophobic surface: 197.064  Hydrophilic surface: 272.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.