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PUBCHEM-ZINC04774362

 MMsINC code: MMs03169255
Type: Neutral
Formula: C16H18Cl4O4
SMILES:   Clc1c(C(OC(CCCCCC)C)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C16H18Cl4O4/c1-3-4-5-6-7-8(2)24-16(23)10-9(15(21)22)11(17)13(19)14(20)12(10)18/h8H,3-7H2,1-2H3,(H,21,22)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.128 g/mol  logS: -7.59024  SlogP: 6.5141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781039  Sterimol/B1: 3.58904  Sterimol/B2: 4.29532  Sterimol/B3: 4.37209
  Sterimol/B4: 7.94474  Sterimol/L: 16.8755 
 
 Surface and Volume Properties
  Accessible surface: 619.504  Positive charged surface: 300.404  Negative charged surface: 319.1  Volume: 343.125
  Hydrophobic surface: 491.136  Hydrophilic surface: 128.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03169256
PUBCHEM-ZINC04774362