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PUBCHEM-ZINC05112785

 MMsINC code: MMs03201205
Type: Neutral
Formula: C6H7ClO7
SMILES:   ClC(C(O)(CC(O)=O)C(O)=O)C(O)=O
InChI:   InChI=1/C6H7ClO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)/t3-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.568 g/mol  logS: -0.02272  SlogP: -0.6113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182758  Sterimol/B1: 2.47144  Sterimol/B2: 3.8513  Sterimol/B3: 3.98223
  Sterimol/B4: 4.90117  Sterimol/L: 11.3757 
 
 Surface and Volume Properties
  Accessible surface: 361.354  Positive charged surface: 169.086  Negative charged surface: 192.268  Volume: 161.5
  Hydrophobic surface: 38.7168  Hydrophilic surface: 322.6372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs03201206
PUBCHEM-ZINC05112785