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PUBCHEM-ZINC05932741

MMsINC code: MMs03450665

Type: Neutral
Formula: C12H11Cl3N2O4
SMILES:   Clc1cc(Cl)cc2n(C3OC(CO)C(O)C3O)c(Cl)nc12
InChI:   InChI=1/C12H11Cl3N2O4/c13-4-1-5(14)8-6(2-4)17(12(15)16-8)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-20H,3H2/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.589 g/mol  logS: -4.06779  SlogP: 1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948263  Sterimol/B1: 2.79391  Sterimol/B2: 3.53253  Sterimol/B3: 4.18842
  Sterimol/B4: 5.69881  Sterimol/L: 13.6305 
 
 Surface and Volume Properties
  Accessible surface: 512.89  Positive charged surface: 228.106  Negative charged surface: 284.784  Volume: 267.5
  Hydrophobic surface: 336.255  Hydrophilic surface: 176.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03450666
PUBCHEM-ZINC05932741