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NCID-ZINC01742228

 MMsINC code: MMs02359698
Type: Ionized
Formula: C8H16ClN2O3+
SMILES:   ClCC(=O)C([NH3+])CCCC([NH3+])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)/p+1/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=27.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.68 g/mol  logS: -0.88271  SlogP: -3.0645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627336  Sterimol/B1: 2.63047  Sterimol/B2: 3.11452  Sterimol/B3: 3.66373
  Sterimol/B4: 4.51804  Sterimol/L: 14.2161 
 
 Surface and Volume Properties
  Accessible surface: 434.26  Positive charged surface: 270.734  Negative charged surface: 163.525  Volume: 202.375
  Hydrophobic surface: 134.162  Hydrophilic surface: 300.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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:


MMs02359697
NCID-ZINC01742228