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PUBCHEM-ZINC02029062

 MMsINC code: MMs02858365
Type: Neutral
Formula: C8H13ClN2O3
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)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=7.57719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.656 g/mol  logS: -0.81184  SlogP: 0.4838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727304  Sterimol/B1: 2.24821  Sterimol/B2: 2.8588  Sterimol/B3: 3.23773
  Sterimol/B4: 6.57178  Sterimol/L: 13.0173 
 
 Surface and Volume Properties
  Accessible surface: 419.406  Positive charged surface: 261.763  Negative charged surface: 157.643  Volume: 193.25
  Hydrophobic surface: 227.454  Hydrophilic surface: 191.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02858366
PUBCHEM-ZINC02029062