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NCID-ZINC01635540

 MMsINC code: MMs02279279
Type: Neutral
Formula: C6H9ClN2O4
SMILES:   ClCC(=O)NC(CC(=O)N)C(O)=O
InChI:   InChI=1/C6H9ClN2O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2H2,(H2,8,10)(H,9,11)(H,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=23.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.601 g/mol  logS: -0.68471  SlogP: -1.33  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108762  Sterimol/B1: 2.57485  Sterimol/B2: 3.31943  Sterimol/B3: 4.24713
  Sterimol/B4: 5.08507  Sterimol/L: 11.5646 
 
 Surface and Volume Properties
  Accessible surface: 384.544  Positive charged surface: 211.139  Negative charged surface: 173.405  Volume: 165.375
  Hydrophobic surface: 89.3705  Hydrophilic surface: 295.1735
 
 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


MMs02279280
NCID-ZINC01635540