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PUBCHEM-ZINC01192890

 MMsINC code: MMs02785726
Type: Neutral
Formula: C20H11ClN2O5
SMILES:   Clc1ccccc1C=1OC(=O)/C(/N=1)=C/c1oc(cc1)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H11ClN2O5/c21-15-7-3-1-5-13(15)19-22-16(20(24)28-19)11-12-9-10-18(27-12)14-6-2-4-8-17(14)23(25)26/h1-11H/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.77 g/mol  logS: -8.72828  SlogP: 4.8527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567161  Sterimol/B1: 2.19715  Sterimol/B2: 3.4508  Sterimol/B3: 5.4755
  Sterimol/B4: 8.1402  Sterimol/L: 14.6597 
 
 Surface and Volume Properties
  Accessible surface: 570.99  Positive charged surface: 277.271  Negative charged surface: 293.719  Volume: 332.875
  Hydrophobic surface: 442.115  Hydrophilic surface: 128.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.