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NCID-ZINC01679401

 MMsINC code: MMs02313977
Type: Ionized
Formula: C6H8Cl2NO4-
SMILES:   ClC(Cl)C(=O)NC(C(O)C)C(=O)[O-]
InChI:   InChI=1/C6H9Cl2NO4/c1-2(10)3(6(12)13)9-5(11)4(7)8/h2-4,10H,1H3,(H,9,11)(H,12,13)/p-1/t2-,3-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.039 g/mol  logS: -1.55536  SlogP: -1.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167803  Sterimol/B1: 2.65369  Sterimol/B2: 2.94742  Sterimol/B3: 3.71519
  Sterimol/B4: 5.19717  Sterimol/L: 11.2628 
 
 Surface and Volume Properties
  Accessible surface: 391.525  Positive charged surface: 129.853  Negative charged surface: 261.672  Volume: 172.625
  Hydrophobic surface: 91.254  Hydrophilic surface: 300.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02313976
NCID-ZINC01679401