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PUBCHEM-ZINC04774369

 MMsINC code: MMs03169257
Type: Neutral
Formula: C12H10Cl4O5
SMILES:   Clc1c(C(OCCC(O)C)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H10Cl4O5/c1-4(17)2-3-21-12(20)6-5(11(18)19)7(13)9(15)10(16)8(6)14/h4,17H,2-3H2,1H3,(H,18,19)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=42.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.019 g/mol  logS: -4.99961  SlogP: 3.9261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709597  Sterimol/B1: 2.22751  Sterimol/B2: 4.82522  Sterimol/B3: 4.94321
  Sterimol/B4: 5.5342  Sterimol/L: 15.9486 
 
 Surface and Volume Properties
  Accessible surface: 550.363  Positive charged surface: 225.075  Negative charged surface: 325.288  Volume: 280.5
  Hydrophobic surface: 381.524  Hydrophilic surface: 168.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03169258
PUBCHEM-ZINC04774369