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NCID-ZINC01675898

 MMsINC code: MMs02311187
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-/m1/s1

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Potential Energy
Epot(MMFF94)=17.1639 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: 0.139612  Sterimol/B1: 2.50012  Sterimol/B2: 3.19437  Sterimol/B3: 3.3782
  Sterimol/B4: 4.68674  Sterimol/L: 9.59701 
 
 Surface and Volume Properties
  Accessible surface: 300.293  Positive charged surface: 136.454  Negative charged surface: 163.839  Volume: 120.125
  Hydrophobic surface: 32.1204  Hydrophilic surface: 268.1726
 
 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


MMs02311188
NCID-ZINC01675898