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NCID-ZINC01742224

 MMsINC code: MMs02359693
Type: Neutral
Formula: C8H15ClN2O3
SMILES:   ClCC(=O)C(N)CCCC(N)C(O)=O
InChI:   InChI=1/C8H15ClN2O3/c9-4-7(12)5(10)2-1-3-6(11)8(13)14/h5-6H,1-4,10-11H2,(H,13,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=43.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.672 g/mol  logS: -0.67104  SlogP: -0.2962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115723  Sterimol/B1: 3.23115  Sterimol/B2: 3.68764  Sterimol/B3: 3.72965
  Sterimol/B4: 3.88641  Sterimol/L: 13.9889 
 
 Surface and Volume Properties
  Accessible surface: 436.084  Positive charged surface: 260.274  Negative charged surface: 175.81  Volume: 199.5
  Hydrophobic surface: 137.596  Hydrophilic surface: 298.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02359694
NCID-ZINC01742224