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NCID-ZINC01567932

 MMsINC code: MMs02228879
Type: Ionized
Formula: C13H9Cl4O5-
SMILES:   Clc1c(C(=O)[O-])c(C(OCC2OCCC2)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C13H10Cl4O5/c14-8-6(12(18)19)7(9(15)11(17)10(8)16)13(20)22-4-5-2-1-3-21-5/h5H,1-4H2,(H,18,19)/p-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.022 g/mol  logS: -5.62864  SlogP: 2.9995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957854  Sterimol/B1: 3.62085  Sterimol/B2: 4.22217  Sterimol/B3: 4.31429
  Sterimol/B4: 5.70747  Sterimol/L: 15.2072 
 
 Surface and Volume Properties
  Accessible surface: 538.348  Positive charged surface: 201.74  Negative charged surface: 336.608  Volume: 286.125
  Hydrophobic surface: 427.79  Hydrophilic surface: 110.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02228878
NCID-ZINC01567932