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ASINEX-ZINC00359780

 MMsINC code: MMs00124030
Type: Tautomer
Formula: C17H11Cl2NO2
SMILES:   Clc1cc(Cl)ccc1\C=C\1/N=C(OC/1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H11Cl2NO2/c1-10-2-4-11(5-3-10)16-20-15(17(21)22-16)8-12-6-7-13(18)9-14(12)19/h2-9H,1H3/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.186 g/mol  logS: -6.99951  SlogP: 4.64632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170946  Sterimol/B1: 2.78235  Sterimol/B2: 3.26087  Sterimol/B3: 3.7539
  Sterimol/B4: 4.82133  Sterimol/L: 18.3708 
 
 Surface and Volume Properties
  Accessible surface: 552.701  Positive charged surface: 240.076  Negative charged surface: 312.625  Volume: 288.75
  Hydrophobic surface: 486.272  Hydrophilic surface: 66.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00124029
ASINEX-ZINC00359780