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NCID-ZINC01568752

 MMsINC code: MMs02229504
Type: Ionized
Formula: C11H7Cl4O5-
SMILES:   Clc1c(C(=O)[O-])c(C(OCCOC)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C11H8Cl4O5/c1-19-2-3-20-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h2-3H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.984 g/mol  logS: -5.07626  SlogP: 2.4669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156827  Sterimol/B1: 2.60816  Sterimol/B2: 4.00363  Sterimol/B3: 5.53762
  Sterimol/B4: 6.0132  Sterimol/L: 14.167 
 
 Surface and Volume Properties
  Accessible surface: 514.183  Positive charged surface: 201.406  Negative charged surface: 312.777  Volume: 262.625
  Hydrophobic surface: 414.606  Hydrophilic surface: 99.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02229503
NCID-ZINC01568752