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NCID-ZINC05834654

 MMsINC code: MMs02504340
Type: Neutral
Formula: C6H9ClO4
SMILES:   ClC1=CC(O)C(O)C(O)C1O
InChI:   InChI=1/C6H9ClO4/c7-2-1-3(8)5(10)6(11)4(2)9/h1,3-6,8-11H/t3-,4+,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=54.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.587 g/mol  logS: -0.26587  SlogP: -1.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297059  Sterimol/B1: 2.64516  Sterimol/B2: 2.94998  Sterimol/B3: 3.53039
  Sterimol/B4: 5.31191  Sterimol/L: 8.96631 
 
 Surface and Volume Properties
  Accessible surface: 328.458  Positive charged surface: 201.43  Negative charged surface: 127.029  Volume: 143.75
  Hydrophobic surface: 152.026  Hydrophilic surface: 176.432
 
 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.