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NCID-ZINC01670155

 MMsINC code: MMs02306239
Type: Neutral
Formula: C9H5Cl5O2
SMILES:   Clc1c(OCC2OC2)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H5Cl5O2/c10-4-5(11)7(13)9(8(14)6(4)12)16-2-3-1-15-3/h3H,1-2H2/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.402 g/mol  logS: -5.39819  SlogP: 4.7312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496599  Sterimol/B1: 2.55179  Sterimol/B2: 3.42378  Sterimol/B3: 4.72226
  Sterimol/B4: 4.81028  Sterimol/L: 13.6252 
 
 Surface and Volume Properties
  Accessible surface: 454.452  Positive charged surface: 118.041  Negative charged surface: 336.411  Volume: 229.375
  Hydrophobic surface: 422.983  Hydrophilic surface: 31.469
 
 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.