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NCID-ZINC01577722

 MMsINC code: MMs02235923
Type: Neutral
Formula: C9H5Cl5O2
SMILES:   Clc1c(OC(=O)CC)c(Cl)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H5Cl5O2/c1-2-3(15)16-9-7(13)5(11)4(10)6(12)8(9)14/h2H2,1H3

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Potential Energy
Epot(MMFF94)=47.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.402 g/mol  logS: -5.61162  SlogP: 5.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660427  Sterimol/B1: 2.20347  Sterimol/B2: 3.53859  Sterimol/B3: 4.74792
  Sterimol/B4: 4.75153  Sterimol/L: 13.4234 
 
 Surface and Volume Properties
  Accessible surface: 450.835  Positive charged surface: 129.134  Negative charged surface: 321.701  Volume: 228.125
  Hydrophobic surface: 404.849  Hydrophilic surface: 45.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.