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NCID-ZINC01605561

 MMsINC code: MMs02257767
Type: Neutral
Formula: C9H7Cl3O3
SMILES:   Clc1cc(Cl)c(Cl)cc1OC(OCC)=O
InChI:   InChI=1/C9H7Cl3O3/c1-2-14-9(13)15-8-4-6(11)5(10)3-7(8)12/h3-4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.511 g/mol  logS: -4.33794  SlogP: 4.1821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385392  Sterimol/B1: 2.76944  Sterimol/B2: 3.00841  Sterimol/B3: 4.5701
  Sterimol/B4: 4.89956  Sterimol/L: 14.4656 
 
 Surface and Volume Properties
  Accessible surface: 449.444  Positive charged surface: 171.589  Negative charged surface: 277.855  Volume: 207.125
  Hydrophobic surface: 377.339  Hydrophilic surface: 72.105
 
 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.