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PUBCHEM-ZINC06360523

 MMsINC code: MMs03686222
Type: Neutral
Formula: C5H6Cl3NO4
SMILES:   ClC(Cl)(Cl)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C5H6Cl3NO4/c6-5(7,8)4(13)9-2(1-10)3(11)12/h2,10H,1H2,(H,9,13)(H,11,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.465 g/mol  logS: -1.96417  SlogP: 0.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170296  Sterimol/B1: 2.33457  Sterimol/B2: 3.11721  Sterimol/B3: 3.99414
  Sterimol/B4: 5.28691  Sterimol/L: 11.297 
 
 Surface and Volume Properties
  Accessible surface: 389.69  Positive charged surface: 138.9  Negative charged surface: 250.791  Volume: 173.25
  Hydrophobic surface: 52.9891  Hydrophilic surface: 336.7009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03686223
PUBCHEM-ZINC06360523