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IFLAB-ZINC00150865

 MMsINC code: MMs01976277
Type: Ionized
Formula: C8H4Cl3O3-
SMILES:   Clc1cc(Cl)cc(Cl)c1OCC(=O)[O-]
InChI:   InChI=1/C8H5Cl3O3/c9-4-1-5(10)8(6(11)2-4)14-3-7(12)13/h1-2H,3H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.476 g/mol  logS: -3.89442  SlogP: 1.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371813  Sterimol/B1: 2.55548  Sterimol/B2: 2.57048  Sterimol/B3: 3.56784
  Sterimol/B4: 5.98773  Sterimol/L: 12.4316 
 
 Surface and Volume Properties
  Accessible surface: 396.387  Positive charged surface: 104.066  Negative charged surface: 292.321  Volume: 184.625
  Hydrophobic surface: 298.034  Hydrophilic surface: 98.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01976276
IFLAB-ZINC00150865