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PUBCHEM-ZINC02048463

 MMsINC code: MMs02865793
Type: Neutral
Formula: C6H10ClNO4
SMILES:   ClCCNC(CC(O)=O)C(O)=O
InChI:   InChI=1/C6H10ClNO4/c7-1-2-8-4(6(11)12)3-5(9)10/h4,8H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=18.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.602 g/mol  logS: 0.00364  SlogP: -0.2573  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121164  Sterimol/B1: 2.43839  Sterimol/B2: 3.26036  Sterimol/B3: 4.33451
  Sterimol/B4: 5.17175  Sterimol/L: 11.3058 
 
 Surface and Volume Properties
  Accessible surface: 376.321  Positive charged surface: 213.587  Negative charged surface: 162.734  Volume: 160.875
  Hydrophobic surface: 115.188  Hydrophilic surface: 261.133
 
 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


MMs02865794
PUBCHEM-ZINC02048463