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ENAMINE-ZINC05695074

 MMsINC code: MMs01634578
Type: Neutral
Formula: C16H11Cl2NO4
SMILES:   Clc1ccc(Cl)cc1CC(=O)\C=C(/O)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H11Cl2NO4/c17-12-3-6-15(18)11(7-12)8-14(20)9-16(21)10-1-4-13(5-2-10)19(22)23/h1-7,9,21H,8H2/b16-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.173 g/mol  logS: -5.95787  SlogP: 4.61227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488108  Sterimol/B1: 2.51059  Sterimol/B2: 4.41918  Sterimol/B3: 4.58698
  Sterimol/B4: 5.14156  Sterimol/L: 17.9569 
 
 Surface and Volume Properties
  Accessible surface: 550.53  Positive charged surface: 203.046  Negative charged surface: 347.483  Volume: 289.375
  Hydrophobic surface: 424.723  Hydrophilic surface: 125.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01634580
ENAMINE-ZINC05695074


MMs01634582
ENAMINE-ZINC05695074


MMs01634579
ENAMINE-ZINC05695074


MMs01634581
ENAMINE-ZINC05695074