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ASINEX-ZINC00359780

 MMsINC code: MMs00124029
Type: Neutral
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)=82.6606 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: 0.00603973  Sterimol/B1: 2.39035  Sterimol/B2: 2.50362  Sterimol/B3: 4.50856
  Sterimol/B4: 7.38645  Sterimol/L: 15.7124 
 
 Surface and Volume Properties
  Accessible surface: 549.495  Positive charged surface: 221.426  Negative charged surface: 328.069  Volume: 289.375
  Hydrophobic surface: 470.293  Hydrophilic surface: 79.202
 
 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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Ions/Tautomers related molecules


MMs00124030
ASINEX-ZINC00359780