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PUBCHEM-ZINC03661653

 MMsINC code: MMs03035984
Type: Neutral
Formula: C16H13ClN2O6
SMILES:   Clc1c(C)c(\C=N\c2ccc(O)cc2C(O)=O)c(O)c([N+](=O)[O-])c1C
InChI:   InChI=1/C16H13ClN2O6/c1-7-11(15(21)14(19(24)25)8(2)13(7)17)6-18-12-4-3-9(20)5-10(12)16(22)23/h3-6,20-21H,1-2H3,(H,22,23)/b18-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.741 g/mol  logS: -4.40058  SlogP: 3.72504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644999  Sterimol/B1: 2.25145  Sterimol/B2: 2.56671  Sterimol/B3: 4.73495
  Sterimol/B4: 7.84212  Sterimol/L: 15.6595 
 
 Surface and Volume Properties
  Accessible surface: 557.285  Positive charged surface: 282.702  Negative charged surface: 274.584  Volume: 301.875
  Hydrophobic surface: 315.483  Hydrophilic surface: 241.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03035985
PUBCHEM-ZINC03661653