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NCID-ZINC01719215

MMsINC code: MMs02344396

Type: Neutral
Formula: C8H3Cl5O3
SMILES:   Clc1c(OCC(O)=O)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C8H3Cl5O3/c9-3-4(10)6(12)8(7(13)5(3)11)16-1-2(14)15/h1H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=53.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.374 g/mol  logS: -5.10255  SlogP: 4.417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426778  Sterimol/B1: 2.19005  Sterimol/B2: 3.44631  Sterimol/B3: 4.74934
  Sterimol/B4: 4.74986  Sterimol/L: 13.3214 
 
 Surface and Volume Properties
  Accessible surface: 437.853  Positive charged surface: 113.846  Negative charged surface: 324.007  Volume: 218.125
  Hydrophobic surface: 333.177  Hydrophilic surface: 104.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02344397
NCID-ZINC01719215