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PUBCHEM-ZINC05530972

 MMsINC code: MMs03299847
Type: Neutral
Formula: C12H19ClO3
SMILES:   ClCCCCOC(=O)C1(CC2OC2CC1)C
InChI:   InChI=1/C12H19ClO3/c1-12(5-4-9-10(8-12)16-9)11(14)15-7-3-2-6-13/h9-10H,2-8H2,1H3/t9-,10+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=35.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.734 g/mol  logS: -2.17141  SlogP: 2.5062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711415  Sterimol/B1: 2.05869  Sterimol/B2: 3.7107  Sterimol/B3: 3.89172
  Sterimol/B4: 4.82632  Sterimol/L: 16.0187 
 
 Surface and Volume Properties
  Accessible surface: 479.175  Positive charged surface: 304.221  Negative charged surface: 174.954  Volume: 235.5
  Hydrophobic surface: 349.053  Hydrophilic surface: 130.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.