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PUBCHEM-ZINC02029061

 MMsINC code: MMs02858364
Type: Ionized
Formula: C8H12ClN2O3-
SMILES:   ClCCNC(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C8H13ClN2O3/c9-3-4-10-8(14)11-5-1-2-6(11)7(12)13/h6H,1-5H2,(H,10,14)(H,12,13)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=12.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.648 g/mol  logS: -1.07229  SlogP: -0.8509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114553  Sterimol/B1: 2.24342  Sterimol/B2: 2.69769  Sterimol/B3: 3.75412
  Sterimol/B4: 6.29743  Sterimol/L: 12.6525 
 
 Surface and Volume Properties
  Accessible surface: 409.616  Positive charged surface: 235.086  Negative charged surface: 174.531  Volume: 188.75
  Hydrophobic surface: 222.833  Hydrophilic surface: 186.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02858363
PUBCHEM-ZINC02029061