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ENAMINE-ZINC03411165

 MMsINC code: MMs01425834
Type: Neutral
Formula: C13H9ClN2O4
SMILES:   Clc1ccccc1Oc1ccc(cc1[N+](=O)[O-])C(=O)N
InChI:   InChI=1/C13H9ClN2O4/c14-9-3-1-2-4-11(9)20-12-6-5-8(13(15)17)7-10(12)16(18)19/h1-7H,(H2,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.678 g/mol  logS: -4.94423  SlogP: 3.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963112  Sterimol/B1: 2.49722  Sterimol/B2: 3.66639  Sterimol/B3: 5.82756
  Sterimol/B4: 6.19667  Sterimol/L: 13.4626 
 
 Surface and Volume Properties
  Accessible surface: 470.943  Positive charged surface: 200.728  Negative charged surface: 270.215  Volume: 239.875
  Hydrophobic surface: 287.32  Hydrophilic surface: 183.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.