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APOLLO-ZINC00166800

 MMsINC code: MMs00048175
Type: Neutral
Formula: C11H8Cl3NO
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1CCl
InChI:   InChI=1/C11H8Cl3NO/c1-6-7(5-12)11(15-16-6)10-8(13)3-2-4-9(10)14/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.55 g/mol  logS: -4.94722  SlogP: 4.96202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975  Sterimol/B1: 3.33917  Sterimol/B2: 4.33825  Sterimol/B3: 4.65178
  Sterimol/B4: 4.80647  Sterimol/L: 12.3811 
 
 Surface and Volume Properties
  Accessible surface: 431.762  Positive charged surface: 147.73  Negative charged surface: 284.033  Volume: 221.75
  Hydrophobic surface: 345.362  Hydrophilic surface: 86.4
 
 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.