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ASINEX-ZINC04838136

 MMsINC code: MMs00376534
Type: Neutral
Formula: C13H9ClN2O4
SMILES:   Clc1cc(Nc2cc([N+](=O)[O-])ccc2)c(cc1)C(O)=O
InChI:   InChI=1/C13H9ClN2O4/c14-8-4-5-11(13(17)18)12(6-8)15-9-2-1-3-10(7-9)16(19)20/h1-7,15H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.678 g/mol  logS: -4.49912  SlogP: 3.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149348  Sterimol/B1: 2.48524  Sterimol/B2: 4.76108  Sterimol/B3: 5.22439
  Sterimol/B4: 5.54638  Sterimol/L: 13.9599 
 
 Surface and Volume Properties
  Accessible surface: 470.984  Positive charged surface: 197.275  Negative charged surface: 273.709  Volume: 240.375
  Hydrophobic surface: 294.304  Hydrophilic surface: 176.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00376535
ASINEX-ZINC04838136