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PUBCHEM-ZINC03941807

 MMsINC code: MMs03084909
Type: Neutral
Formula: C12H11Cl3N2O4
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H11Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=94.3138 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: 0.135255  Sterimol/B1: 3.51701  Sterimol/B2: 3.90469  Sterimol/B3: 5.39441
  Sterimol/B4: 6.2051  Sterimol/L: 12.7095 
 
 Surface and Volume Properties
  Accessible surface: 485.943  Positive charged surface: 218.709  Negative charged surface: 267.234  Volume: 266.25
  Hydrophobic surface: 309.812  Hydrophilic surface: 176.131
 
 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


MMs03084910
PUBCHEM-ZINC03941807