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PUBCHEM-ZINC02163696

 MMsINC code: MMs02878173
Type: Neutral
Formula: C5H8ClNO4
SMILES:   ClCC(=O)NC(C(O)=O)CO
InChI:   InChI=1/C5H8ClNO4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2H2,(H,7,9)(H,10,11)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=32.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.575 g/mol  logS: -0.32169  SlogP: -1.2131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133408  Sterimol/B1: 2.35997  Sterimol/B2: 2.57034  Sterimol/B3: 3.44273
  Sterimol/B4: 4.94743  Sterimol/L: 10.578 
 
 Surface and Volume Properties
  Accessible surface: 351.128  Positive charged surface: 201.24  Negative charged surface: 149.888  Volume: 144.25
  Hydrophobic surface: 108.029  Hydrophilic surface: 243.099
 
 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


MMs02878174
PUBCHEM-ZINC02163696