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PUBCHEM-ZINC03644907

 MMsINC code: MMs03032555
Type: Neutral
Formula: C5H9ClN2O3
SMILES:   ClCC(=O)NCC(N)C(O)=O
InChI:   InChI=1/C5H9ClN2O3/c6-1-4(9)8-2-3(7)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.591 g/mol  logS: -0.21559  SlogP: -1.2467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756538  Sterimol/B1: 2.6297  Sterimol/B2: 2.76292  Sterimol/B3: 3.08286
  Sterimol/B4: 4.24229  Sterimol/L: 12.2911 
 
 Surface and Volume Properties
  Accessible surface: 362.148  Positive charged surface: 210.04  Negative charged surface: 152.108  Volume: 148.25
  Hydrophobic surface: 99.4859  Hydrophilic surface: 262.6621
 
 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: no related molecules available.