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PUBCHEM-ZINC02171058

 MMsINC code: MMs02880119
Type: Ionized
Formula: C14H11Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OC2CCCCC2)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C14H12Cl4O4/c15-9-7(13(19)20)8(10(16)12(18)11(9)17)14(21)22-6-4-2-1-3-5-6/h6H,1-5H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.05 g/mol  logS: -6.40476  SlogP: 4.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714853  Sterimol/B1: 2.66388  Sterimol/B2: 4.46564  Sterimol/B3: 4.76321
  Sterimol/B4: 5.28556  Sterimol/L: 15.1965 
 
 Surface and Volume Properties
  Accessible surface: 533.613  Positive charged surface: 205.345  Negative charged surface: 328.268  Volume: 295.625
  Hydrophobic surface: 447.908  Hydrophilic surface: 85.705
 
 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:


MMs02880118
PUBCHEM-ZINC02171058