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PUBCHEM-ZINC02030294

 MMsINC code: MMs02858846
Type: Ionized
Formula: C6H6ClNO5-2
SMILES:   ClCC(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H8ClNO5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=42.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.569 g/mol  logS: -0.92289  SlogP: -3.4001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17703  Sterimol/B1: 2.56022  Sterimol/B2: 3.7825  Sterimol/B3: 3.87189
  Sterimol/B4: 4.88247  Sterimol/L: 10.3187 
 
 Surface and Volume Properties
  Accessible surface: 362.86  Positive charged surface: 127.276  Negative charged surface: 235.585  Volume: 155.625
  Hydrophobic surface: 86.0229  Hydrophilic surface: 276.8371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02858845
PUBCHEM-ZINC02030294