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PUBCHEM-ZINC05500888

 MMsINC code: MMs03288455
Type: Ionized
Formula: C8H11ClN2O5-2
SMILES:   ClCCNC(=O)NC(CCC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H13ClN2O5/c9-3-4-10-8(16)11-5(7(14)15)1-2-6(12)13/h5H,1-4H2,(H,12,13)(H,14,15)(H2,10,11,16)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=6.56844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.638 g/mol  logS: -0.96588  SlogP: -2.827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0888827  Sterimol/B1: 2.59215  Sterimol/B2: 3.41579  Sterimol/B3: 4.87061
  Sterimol/B4: 5.51145  Sterimol/L: 12.8369 
 
 Surface and Volume Properties
  Accessible surface: 450.607  Positive charged surface: 217.413  Negative charged surface: 233.194  Volume: 205.25
  Hydrophobic surface: 140.3  Hydrophilic surface: 310.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs03288454
PUBCHEM-ZINC05500888