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PUBCHEM-ZINC02163696

 MMsINC code: MMs02878174
Type: Ionized
Formula: C5H7ClNO4-
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)/p-1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.567 g/mol  logS: -0.58214  SlogP: -2.5478  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170768  Sterimol/B1: 2.48861  Sterimol/B2: 3.10657  Sterimol/B3: 3.23032
  Sterimol/B4: 5.04738  Sterimol/L: 10.2224 
 
 Surface and Volume Properties
  Accessible surface: 340.284  Positive charged surface: 164.41  Negative charged surface: 175.874  Volume: 142
  Hydrophobic surface: 101.243  Hydrophilic surface: 239.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02878173
PUBCHEM-ZINC02163696