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PUBCHEM-ZINC02041288

 MMsINC code: MMs02863102
Type: Neutral
Formula: C4H7Cl3O2
SMILES:   ClC(Cl)(C(Cl)C)C(O)O
InChI:   InChI=1/C4H7Cl3O2/c1-2(5)4(6,7)3(8)9/h2-3,8-9H,1H3/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=24.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.457 g/mol  logS: -1.7452  SlogP: 1.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232691  Sterimol/B1: 3.03837  Sterimol/B2: 3.66102  Sterimol/B3: 3.9868
  Sterimol/B4: 4.07904  Sterimol/L: 9.32276 
 
 Surface and Volume Properties
  Accessible surface: 315.163  Positive charged surface: 119.64  Negative charged surface: 195.522  Volume: 141.125
  Hydrophobic surface: 65.1657  Hydrophilic surface: 249.9973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.