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PUBCHEM-ZINC02383163

 MMsINC code: MMs02886249
Type: Ionized
Formula: C16H8NO6-
SMILES:   O1c2cc(c3c(c4c(cc3[N+](=O)[O-])cccc4)c2OC1)C(=O)[O-]
InChI:   InChI=1/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.241 g/mol  logS: -6.11582  SlogP: 1.9934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298401  Sterimol/B1: 3.06062  Sterimol/B2: 3.3712  Sterimol/B3: 5.70852
  Sterimol/B4: 6.268  Sterimol/L: 12.9551 
 
 Surface and Volume Properties
  Accessible surface: 466.949  Positive charged surface: 202.76  Negative charged surface: 243.925  Volume: 255
  Hydrophobic surface: 289.548  Hydrophilic surface: 177.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02886248
PUBCHEM-ZINC02383163