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ACROSORGANICS-ZINC02558233

 MMsINC code: MMs00014259
Type: Neutral
Formula: C6H11ClO3
SMILES:   ClCC(O)CC(OCC)=O
InChI:   InChI=1/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.604 g/mol  logS: -0.77058  SlogP: 0.5393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0672435  Sterimol/B1: 2.57146  Sterimol/B2: 2.71349  Sterimol/B3: 2.91372
  Sterimol/B4: 3.61173  Sterimol/L: 13.2065 
 
 Surface and Volume Properties
  Accessible surface: 366.922  Positive charged surface: 226.136  Negative charged surface: 140.786  Volume: 151.375
  Hydrophobic surface: 198.128  Hydrophilic surface: 168.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.