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NCID-ZINC04692159

 MMsINC code: MMs02393777
Type: Neutral
Formula: C6H12Cl2O4
SMILES:   ClCC(O)C(O)C(O)C(O)CCl
InChI:   InChI=1/C6H12Cl2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=59.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.064 g/mol  logS: -0.31094  SlogP: -1.0924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154632  Sterimol/B1: 2.70774  Sterimol/B2: 3.22841  Sterimol/B3: 3.29236
  Sterimol/B4: 3.5128  Sterimol/L: 13.244 
 
 Surface and Volume Properties
  Accessible surface: 385.148  Positive charged surface: 186.845  Negative charged surface: 198.303  Volume: 177
  Hydrophobic surface: 110.365  Hydrophilic surface: 274.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.