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NCID-ZINC01648313

 MMsINC code: MMs02288490
Type: Ionized
Formula: C10H5Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OCC)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C10H6Cl4O4/c1-2-18-10(17)4-3(9(15)16)5(11)7(13)8(14)6(4)12/h2H2,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.958 g/mol  logS: -5.26083  SlogP: 2.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110016  Sterimol/B1: 2.29475  Sterimol/B2: 4.83996  Sterimol/B3: 4.9071
  Sterimol/B4: 5.20555  Sterimol/L: 13.2504 
 
 Surface and Volume Properties
  Accessible surface: 462.184  Positive charged surface: 133.071  Negative charged surface: 329.114  Volume: 236.5
  Hydrophobic surface: 341.435  Hydrophilic surface: 120.749
 
 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:


MMs02288489
NCID-ZINC01648313