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PUBCHEM-ZINC05479889

 MMsINC code: MMs03281235
Type: Neutral
Formula: C16H13Cl3N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C(/C)\c1ccc(Cl)cc1
InChI:   InChI=1/C16H13Cl3N2O2/c1-10(11-2-4-12(17)5-3-11)20-21-16(22)9-23-15-7-6-13(18)8-14(15)19/h2-8H,9H2,1H3,(H,21,22)/b20-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.651 g/mol  logS: -6.124  SlogP: 4.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228385  Sterimol/B1: 2.45401  Sterimol/B2: 2.74763  Sterimol/B3: 3.0142
  Sterimol/B4: 8.89746  Sterimol/L: 16.7497 
 
 Surface and Volume Properties
  Accessible surface: 605.304  Positive charged surface: 240.415  Negative charged surface: 364.889  Volume: 314
  Hydrophobic surface: 540.054  Hydrophilic surface: 65.25
 
 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.