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IFLAB-ZINC02451685

 MMsINC code: MMs01988648
Type: Neutral
Formula: C14H9ClN2O5
SMILES:   Clc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C(O)=O)ccc1
InChI:   InChI=1/C14H9ClN2O5/c15-8-3-1-4-9(7-8)16-13(18)10-5-2-6-11(17(21)22)12(10)14(19)20/h1-7H,(H,16,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.688 g/mol  logS: -4.84879  SlogP: 3.1987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291264  Sterimol/B1: 2.52563  Sterimol/B2: 3.79407  Sterimol/B3: 3.95494
  Sterimol/B4: 5.63503  Sterimol/L: 15.3216 
 
 Surface and Volume Properties
  Accessible surface: 503.478  Positive charged surface: 202.319  Negative charged surface: 301.159  Volume: 256
  Hydrophobic surface: 332.305  Hydrophilic surface: 171.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01988649
IFLAB-ZINC02451685