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NCID-ZINC01664589

 MMsINC code: MMs02300825
Type: Ionized
Formula: C6H9ClNO4-
SMILES:   ClCC[NH2+]C(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H10ClNO4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.12902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.594 g/mol  logS: -0.49287  SlogP: -3.9529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14272  Sterimol/B1: 2.46034  Sterimol/B2: 3.54041  Sterimol/B3: 4.30368
  Sterimol/B4: 4.58536  Sterimol/L: 10.8904 
 
 Surface and Volume Properties
  Accessible surface: 360.273  Positive charged surface: 161.168  Negative charged surface: 199.105  Volume: 157.125
  Hydrophobic surface: 112.302  Hydrophilic surface: 247.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs02300824
NCID-ZINC01664589