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PUBCHEM-ZINC06093765

 MMsINC code: MMs03539939
Type: Neutral
Formula: C12H5Cl3O4
SMILES:   Clc1c(O)c(O)c2Oc3c(Oc2c1Cl)c(Cl)ccc3
InChI:   InChI=1/C12H5Cl3O4/c13-4-2-1-3-5-10(4)19-11-7(15)6(14)8(16)9(17)12(11)18-5/h1-3,16-17H

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Potential Energy
Epot(MMFF94)=76.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.527 g/mol  logS: -5.60725  SlogP: 4.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00484964  Sterimol/B1: 2.22114  Sterimol/B2: 2.2763  Sterimol/B3: 3.29334
  Sterimol/B4: 6.37114  Sterimol/L: 13.0521 
 
 Surface and Volume Properties
  Accessible surface: 463.489  Positive charged surface: 186.943  Negative charged surface: 276.546  Volume: 233.375
  Hydrophobic surface: 372.699  Hydrophilic surface: 90.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.