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PUBCHEM-ZINC02171058

 MMsINC code: MMs02880118
Type: Neutral
Formula: C14H12Cl4O4
SMILES:   Clc1c(C(OC2CCCCC2)=O)c(C(O)=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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.058 g/mol  logS: -6.14431  SlogP: 5.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596265  Sterimol/B1: 2.80572  Sterimol/B2: 3.97166  Sterimol/B3: 4.84903
  Sterimol/B4: 5.42174  Sterimol/L: 15.5098 
 
 Surface and Volume Properties
  Accessible surface: 544.816  Positive charged surface: 228.496  Negative charged surface: 316.32  Volume: 297.5
  Hydrophobic surface: 448.81  Hydrophilic surface: 96.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02880119
PUBCHEM-ZINC02171058