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NCID-ZINC01867035

 MMsINC code: MMs02375445
Type: Neutral
Formula: C8H4Cl4O3
SMILES:   Clc1c(OCC(O)=O)c(Cl)c(Cl)cc1Cl
InChI:   InChI=1/C8H4Cl4O3/c9-3-1-4(10)7(12)8(6(3)11)15-2-5(13)14/h1H,2H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.929 g/mol  logS: -4.36826  SlogP: 3.7636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434148  Sterimol/B1: 2.30856  Sterimol/B2: 3.26614  Sterimol/B3: 4.74895
  Sterimol/B4: 4.75058  Sterimol/L: 12.1204 
 
 Surface and Volume Properties
  Accessible surface: 422.676  Positive charged surface: 122.075  Negative charged surface: 300.601  Volume: 201.625
  Hydrophobic surface: 315.639  Hydrophilic surface: 107.037
 
 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


MMs02375446
NCID-ZINC01867035