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PUBCHEM-ZINC06158189

 MMsINC code: MMs03569193
Type: Neutral
Formula: C7H6Cl4N2O4
SMILES:   ClC1=NOC(C1)C(NC(=O)C(Cl)(Cl)Cl)C(O)=O
InChI:   InChI=1/C7H6Cl4N2O4/c8-3-1-2(17-13-3)4(5(14)15)12-6(16)7(9,10)11/h2,4H,1H2,(H,12,16)(H,14,15)/t2-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=66.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.947 g/mol  logS: -3.57761  SlogP: 1.6871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174171  Sterimol/B1: 2.44073  Sterimol/B2: 4.1016  Sterimol/B3: 4.61201
  Sterimol/B4: 6.43708  Sterimol/L: 12.2842 
 
 Surface and Volume Properties
  Accessible surface: 453.977  Positive charged surface: 107.433  Negative charged surface: 346.544  Volume: 222
  Hydrophobic surface: 56.3346  Hydrophilic surface: 397.6424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03569194
PUBCHEM-ZINC06158189