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PUBCHEM-ZINC00486544

 MMsINC code: MMs02691840
Type: Neutral
Formula: C16H14Cl2N2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C(/C)\c1ccc(Cl)cc1
InChI:   InChI=1/C16H14Cl2N2O2/c1-11(12-6-8-13(17)9-7-12)19-20-16(21)10-22-15-5-3-2-4-14(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)=115.019 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: 0.0231126  Sterimol/B1: 2.41555  Sterimol/B2: 2.75197  Sterimol/B3: 3.0062
  Sterimol/B4: 8.89859  Sterimol/L: 15.7688 
 
 Surface and Volume Properties
  Accessible surface: 580.642  Positive charged surface: 262.215  Negative charged surface: 318.427  Volume: 299
  Hydrophobic surface: 515.391  Hydrophilic surface: 65.251
 
 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.