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PUBCHEM-ZINC06385426

 MMsINC code: MMs03699672
Type: Neutral
Formula: C6H10ClNO4
SMILES:   ClCC(=O)NC(C(O)=O)COC
InChI:   InChI=1/C6H10ClNO4/c1-12-3-4(6(10)11)8-5(9)2-7/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=35.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.602 g/mol  logS: -0.66687  SlogP: -0.559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117954  Sterimol/B1: 2.37444  Sterimol/B2: 2.78174  Sterimol/B3: 3.41209
  Sterimol/B4: 6.02594  Sterimol/L: 12.3453 
 
 Surface and Volume Properties
  Accessible surface: 390.174  Positive charged surface: 249.741  Negative charged surface: 140.433  Volume: 163.75
  Hydrophobic surface: 187.62  Hydrophilic surface: 202.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03699673
PUBCHEM-ZINC06385426