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NCID-ZINC01665115

 MMsINC code: MMs02301283
Type: Neutral
Formula: C7H12ClNO4
SMILES:   ClCCNCC(CC(O)=O)C(O)=O
InChI:   InChI=1/C7H12ClNO4/c8-1-2-9-4-5(7(12)13)3-6(10)11/h5,9H,1-4H2,(H,10,11)(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=13.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.629 g/mol  logS: 0.24716  SlogP: -0.0097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701544  Sterimol/B1: 2.65645  Sterimol/B2: 2.95543  Sterimol/B3: 3.15631
  Sterimol/B4: 4.73964  Sterimol/L: 14.2113 
 
 Surface and Volume Properties
  Accessible surface: 404.569  Positive charged surface: 253.718  Negative charged surface: 150.851  Volume: 179.375
  Hydrophobic surface: 155.439  Hydrophilic surface: 249.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02301284
NCID-ZINC01665115