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PUBCHEM-ZINC02165156

 MMsINC code: MMs02878645
Type: Ionized
Formula: C6H8ClN2O4-
SMILES:   ClCC(=O)NC(CC(=O)N)C(=O)[O-]
InChI:   InChI=1/C6H9ClN2O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2H2,(H2,8,10)(H,9,11)(H,12,13)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=6.12681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.593 g/mol  logS: -0.94516  SlogP: -2.6647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0841671  Sterimol/B1: 2.45121  Sterimol/B2: 3.51282  Sterimol/B3: 4.11682
  Sterimol/B4: 5.07843  Sterimol/L: 11.7684 
 
 Surface and Volume Properties
  Accessible surface: 372.764  Positive charged surface: 167.874  Negative charged surface: 204.891  Volume: 162.375
  Hydrophobic surface: 93.8679  Hydrophilic surface: 278.8961
 
 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:


MMs02878644
PUBCHEM-ZINC02165156