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OAKWOOD-ZINC02382625

 MMsINC code: MMs02543498
Type: Neutral
Formula: C8H5Cl3O
SMILES:   Clc1cc(Cl)ccc1CC(Cl)=O
InChI:   InChI=1/C8H5Cl3O/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.486 g/mol  logS: -4.04108  SlogP: 3.56677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958851  Sterimol/B1: 2.54528  Sterimol/B2: 2.84377  Sterimol/B3: 3.42748
  Sterimol/B4: 5.78378  Sterimol/L: 12.4776 
 
 Surface and Volume Properties
  Accessible surface: 373.348  Positive charged surface: 101.488  Negative charged surface: 271.86  Volume: 173
  Hydrophobic surface: 266.764  Hydrophilic surface: 106.584
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.