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NCID-ZINC01675899

 MMsINC code: MMs02311189
Type: Neutral
Formula: C4H5ClO5
SMILES:   ClC(C(O)C(O)=O)C(O)=O
InChI:   InChI=1/C4H5ClO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,(H,7,8)(H,9,10)/t1-,2+/m0/s1

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Potential Energy
Epot(MMFF94)=19.1982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.532 g/mol  logS: -0.14496  SlogP: -0.4562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133983  Sterimol/B1: 2.5891  Sterimol/B2: 3.15195  Sterimol/B3: 3.37111
  Sterimol/B4: 4.6328  Sterimol/L: 9.79104 
 
 Surface and Volume Properties
  Accessible surface: 301.131  Positive charged surface: 137.453  Negative charged surface: 163.677  Volume: 119.5
  Hydrophobic surface: 27.9307  Hydrophilic surface: 273.2003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02311190
NCID-ZINC01675899