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ENAMINE-ZINC05695074

 MMsINC code: MMs01634582
Type: Tautomer
Formula: C16H11Cl2NO4
SMILES:   Clc1ccc(Cl)cc1C/C(/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/h1-7,9,20H,8H2/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.173 g/mol  logS: -5.95787  SlogP: 4.76887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796871  Sterimol/B1: 2.55886  Sterimol/B2: 4.13847  Sterimol/B3: 5.18623
  Sterimol/B4: 5.59662  Sterimol/L: 15.1653 
 
 Surface and Volume Properties
  Accessible surface: 529.255  Positive charged surface: 186.594  Negative charged surface: 342.661  Volume: 288.375
  Hydrophobic surface: 405.828  Hydrophilic surface: 123.427
 
 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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Parent related molecule:


MMs01634578
ENAMINE-ZINC05695074