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CHEMBLOCK-ZINC04473797

 MMsINC code: MMs00552349
Type: Neutral
Formula: C16H14Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C16H14Cl2N2O2/c1-11(12-5-3-2-4-6-12)19-20-16(21)10-22-15-8-7-13(17)9-14(15)18/h2-9H,10H2,1H3,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.206 g/mol  logS: -5.38971  SlogP: 3.9126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00382317  Sterimol/B1: 1.969  Sterimol/B2: 2.37542  Sterimol/B3: 2.51195
  Sterimol/B4: 7.32593  Sterimol/L: 19.8298 
 
 Surface and Volume Properties
  Accessible surface: 585.334  Positive charged surface: 261.325  Negative charged surface: 324.009  Volume: 301.125
  Hydrophobic surface: 520.543  Hydrophilic surface: 64.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.