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NCID-ZINC01575547

 MMsINC code: MMs02234352
Type: Neutral
Formula: C6H9ClN2O4
SMILES:   ClCC(=O)NCC(=O)NCC(O)=O
InChI:   InChI=1/C6H9ClN2O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3H2,(H,8,10)(H,9,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=33.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.601 g/mol  logS: -0.6968  SlogP: -1.4578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187589  Sterimol/B1: 2.37513  Sterimol/B2: 2.37518  Sterimol/B3: 2.74028
  Sterimol/B4: 3.85266  Sterimol/L: 15.3263 
 
 Surface and Volume Properties
  Accessible surface: 399.331  Positive charged surface: 228.925  Negative charged surface: 170.406  Volume: 170
  Hydrophobic surface: 119.17  Hydrophilic surface: 280.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02234353
NCID-ZINC01575547