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PUBCHEM-ZINC05828385

 MMsINC code: MMs03403881
Type: Neutral
Formula: C7H12Cl3NO3
SMILES:   ClC(Cl)(Cl)C(OCCCC(O)=O)CN
InChI:   InChI=1/C7H12Cl3NO3/c8-7(9,10)5(4-11)14-3-1-2-6(12)13/h5H,1-4,11H2,(H,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=41.3952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.536 g/mol  logS: -1.91183  SlogP: 1.9852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811275  Sterimol/B1: 3.27685  Sterimol/B2: 3.61268  Sterimol/B3: 3.8798
  Sterimol/B4: 5.0492  Sterimol/L: 13.3983 
 
 Surface and Volume Properties
  Accessible surface: 439.501  Positive charged surface: 213.254  Negative charged surface: 226.247  Volume: 208.375
  Hydrophobic surface: 123.073  Hydrophilic surface: 316.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03403882
PUBCHEM-ZINC05828385