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CHEMBRIDGE-ZINC04802314

 MMsINC code: MMs00787080
Type: Neutral
Formula: C16H9ClN2O4
SMILES:   Clc1ccc(cc1)-c1nc2c(cc([N+](=O)[O-])cc2)c(c1)C(O)=O
InChI:   InChI=1/C16H9ClN2O4/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(19(22)23)5-6-14(12)18-15/h1-8H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.711 g/mol  logS: -5.86252  SlogP: 4.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.14062e-05  Sterimol/B1: 2.10155  Sterimol/B2: 2.11267  Sterimol/B3: 3.14655
  Sterimol/B4: 7.55156  Sterimol/L: 16.817 
 
 Surface and Volume Properties
  Accessible surface: 519.827  Positive charged surface: 195.619  Negative charged surface: 313.137  Volume: 270
  Hydrophobic surface: 328.272  Hydrophilic surface: 191.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00787081
CHEMBRIDGE-ZINC04802314