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PUBCHEM-ZINC05411026

 MMsINC code: MMs03260357
Type: Ionized
Formula: C7H12ClN2O4-
SMILES:   ClC(C(N)C(=O)[O-])CCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C7H13ClN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/p-1/t3-,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=36.7341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.636 g/mol  logS: -0.63027  SlogP: -3.7685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115621  Sterimol/B1: 3.24705  Sterimol/B2: 3.2737  Sterimol/B3: 3.94613
  Sterimol/B4: 4.30927  Sterimol/L: 12.7933 
 
 Surface and Volume Properties
  Accessible surface: 400.752  Positive charged surface: 206.333  Negative charged surface: 194.418  Volume: 186.625
  Hydrophobic surface: 82.8129  Hydrophilic surface: 317.9391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03260356
PUBCHEM-ZINC05411026