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PUBCHEM-ZINC00374386

 MMsINC code: MMs02666651
Type: Neutral
Formula: C12H13Cl3O3
SMILES:   ClC(Cl)(Cl)C(OCc1ccccc1)OC(=O)CC
InChI:   InChI=1/C12H13Cl3O3/c1-2-10(16)18-11(12(13,14)15)17-8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.592 g/mol  logS: -4.40687  SlogP: 4.539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116699  Sterimol/B1: 2.21877  Sterimol/B2: 2.75879  Sterimol/B3: 4.95113
  Sterimol/B4: 8.70825  Sterimol/L: 12.9104 
 
 Surface and Volume Properties
  Accessible surface: 523.674  Positive charged surface: 220.151  Negative charged surface: 303.523  Volume: 259.375
  Hydrophobic surface: 309.456  Hydrophilic surface: 214.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.