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PUBCHEM-ZINC05620635

 MMsINC code: MMs03326671
Type: Neutral
Formula: C17H16Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C(/C)\c1cc(OC)ccc1
InChI:   InChI=1/C17H16Cl2N2O3/c1-11(12-4-3-5-14(8-12)23-2)20-21-17(22)10-24-16-7-6-13(18)9-15(16)19/h3-9H,10H2,1-2H3,(H,21,22)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.232 g/mol  logS: -5.44009  SlogP: 3.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245732  Sterimol/B1: 2.40638  Sterimol/B2: 2.59657  Sterimol/B3: 3.4885
  Sterimol/B4: 8.22616  Sterimol/L: 18.2054 
 
 Surface and Volume Properties
  Accessible surface: 622.794  Positive charged surface: 320.09  Negative charged surface: 302.703  Volume: 324
  Hydrophobic surface: 547.418  Hydrophilic surface: 75.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.