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PUBCHEM-ZINC03627757

 MMsINC code: MMs03026392
Type: Neutral
Formula: C13H12Cl3NO4
SMILES:   Clc1c(Cl)c(Cl)ccc1OCC(OC(=O)N)COCC#C
InChI:   InChI=1/C13H12Cl3NO4/c1-2-5-19-6-8(21-13(17)18)7-20-10-4-3-9(14)11(15)12(10)16/h1,3-4,8H,5-7H2,(H2,17,18)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.601 g/mol  logS: -5.0548  SlogP: 3.13931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394772  Sterimol/B1: 2.66092  Sterimol/B2: 3.77038  Sterimol/B3: 4.01671
  Sterimol/B4: 5.82261  Sterimol/L: 18.1267 
 
 Surface and Volume Properties
  Accessible surface: 581.031  Positive charged surface: 261.391  Negative charged surface: 319.64  Volume: 287.875
  Hydrophobic surface: 438.776  Hydrophilic surface: 142.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.