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CHEMSTAR-ZINC03152137

 MMsINC code: MMs01084434
Type: Ionized
Formula: C11H3Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OCC#C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C11H4Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h1H,3H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.953 g/mol  logS: -5.85227  SlogP: 2.45371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131111  Sterimol/B1: 2.25875  Sterimol/B2: 4.62551  Sterimol/B3: 5.37408
  Sterimol/B4: 5.66499  Sterimol/L: 13.5735 
 
 Surface and Volume Properties
  Accessible surface: 488.447  Positive charged surface: 98.2497  Negative charged surface: 390.197  Volume: 246
  Hydrophobic surface: 365.136  Hydrophilic surface: 123.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01084433
CHEMSTAR-ZINC03152137