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PUBCHEM-ZINC02015649

 MMsINC code: MMs02851915
Type: Neutral
Formula: C5H7Cl2NO4
SMILES:   ClC(Cl)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C5H7Cl2NO4/c6-3(7)4(10)8-2(1-9)5(11)12/h2-3,9H,1H2,(H,8,10)(H,11,12)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=40.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.02 g/mol  logS: -0.9677  SlogP: -0.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170908  Sterimol/B1: 2.40294  Sterimol/B2: 3.08181  Sterimol/B3: 4.09745
  Sterimol/B4: 4.91599  Sterimol/L: 11.3696 
 
 Surface and Volume Properties
  Accessible surface: 370.508  Positive charged surface: 165.899  Negative charged surface: 204.609  Volume: 158.875
  Hydrophobic surface: 72.5788  Hydrophilic surface: 297.9292
 
 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


MMs02851916
PUBCHEM-ZINC02015649