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NCID-ZINC04918249

 MMsINC code: MMs02416143
Type: Neutral
Formula: C8H5Cl3O2
SMILES:   Clc1c(Cl)c(Cl)ccc1C(OC)=O
InChI:   InChI=1/C8H5Cl3O2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.485 g/mol  logS: -3.96948  SlogP: 3.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123999  Sterimol/B1: 2.3741  Sterimol/B2: 2.3759  Sterimol/B3: 3.73813
  Sterimol/B4: 5.09637  Sterimol/L: 12.2978 
 
 Surface and Volume Properties
  Accessible surface: 387.944  Positive charged surface: 166.76  Negative charged surface: 221.184  Volume: 181.75
  Hydrophobic surface: 355.537  Hydrophilic surface: 32.407
 
 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.