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PUBCHEM-ZINC05411087

 MMsINC code: MMs03260366
Type: Neutral
Formula: C7H13ClN2O4
SMILES:   ClC(C(N)C(O)=O)CCC(N)C(O)=O
InChI:   InChI=1/C7H13ClN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m0/s1

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Potential Energy
Epot(MMFF94)=43.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.644 g/mol  logS: -0.13376  SlogP: -0.3823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0681248  Sterimol/B1: 2.55981  Sterimol/B2: 3.3319  Sterimol/B3: 3.49199
  Sterimol/B4: 4.44863  Sterimol/L: 12.5646 
 
 Surface and Volume Properties
  Accessible surface: 411.732  Positive charged surface: 250.066  Negative charged surface: 161.666  Volume: 187.25
  Hydrophobic surface: 81.9187  Hydrophilic surface: 329.8133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03260367
PUBCHEM-ZINC05411087