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PUBCHEM-ZINC02033306

 MMsINC code: MMs02859853
Type: Neutral
Formula: C6H11ClN2O4
SMILES:   ClCCNC(OCC(N)C(O)=O)=O
InChI:   InChI=1/C6H11ClN2O4/c7-1-2-9-6(12)13-3-4(8)5(10)11/h4H,1-3,8H2,(H,9,12)(H,10,11)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=13.2595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.617 g/mol  logS: -0.29241  SlogP: -0.6367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0474976  Sterimol/B1: 2.57439  Sterimol/B2: 2.60528  Sterimol/B3: 3.21742
  Sterimol/B4: 4.2846  Sterimol/L: 14.6071 
 
 Surface and Volume Properties
  Accessible surface: 415.668  Positive charged surface: 253.215  Negative charged surface: 162.453  Volume: 176.25
  Hydrophobic surface: 129.541  Hydrophilic surface: 286.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.