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PUBCHEM-ZINC05407998

 MMsINC code: MMs03258449
Type: Neutral
Formula: C16H14Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C(/C)\c1cc(O)ccc1
InChI:   InChI=1/C16H14Cl2N2O3/c1-10(11-3-2-4-13(21)7-11)19-20-16(22)9-23-15-6-5-12(17)8-14(15)18/h2-8,21H,9H2,1H3,(H,20,22)/b19-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.205 g/mol  logS: -5.02776  SlogP: 3.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227693  Sterimol/B1: 2.42128  Sterimol/B2: 2.97764  Sterimol/B3: 3.11767
  Sterimol/B4: 7.69506  Sterimol/L: 17.6378 
 
 Surface and Volume Properties
  Accessible surface: 595.817  Positive charged surface: 278.372  Negative charged surface: 317.445  Volume: 305
  Hydrophobic surface: 479.201  Hydrophilic surface: 116.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.