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NCID-ZINC01683773

 MMsINC code: MMs02317332
Type: Neutral
Formula: C6H11ClN2O4
SMILES:   ClCCNC(=O)NC(C(O)=O)CO
InChI:   InChI=1/C6H11ClN2O4/c7-1-2-8-6(13)9-4(3-10)5(11)12/h4,10H,1-3H2,(H,11,12)(H2,8,9,13)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.17167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.617 g/mol  logS: -0.16291  SlogP: -1.0301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.084001  Sterimol/B1: 2.75362  Sterimol/B2: 3.2995  Sterimol/B3: 3.57843
  Sterimol/B4: 3.97351  Sterimol/L: 13.829 
 
 Surface and Volume Properties
  Accessible surface: 406.825  Positive charged surface: 251.803  Negative charged surface: 155.022  Volume: 173.125
  Hydrophobic surface: 135.648  Hydrophilic surface: 271.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02317333
NCID-ZINC01683773