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APOLLO-ZINC02012970

 MMsINC code: MMs00050109
Type: Neutral
Formula: C12H8Cl3NO
SMILES:   Clc1cc(Cl)cc(Cl)c1Oc1ccc(N)cc1
InChI:   InChI=1/C12H8Cl3NO/c13-7-5-10(14)12(11(15)6-7)17-9-3-1-8(16)2-4-9/h1-6H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.561 g/mol  logS: -5.09134  SlogP: 5.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128339  Sterimol/B1: 3.25813  Sterimol/B2: 4.64434  Sterimol/B3: 4.74986
  Sterimol/B4: 4.75028  Sterimol/L: 13.954 
 
 Surface and Volume Properties
  Accessible surface: 461.779  Positive charged surface: 173.54  Negative charged surface: 288.239  Volume: 232.75
  Hydrophobic surface: 399.488  Hydrophilic surface: 62.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.