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PUBCHEM-ZINC06092009

 MMsINC code: MMs03538097
Type: Neutral
Formula: C12H8Cl3NO
SMILES:   Clc1cc(Cl)ccc1Oc1ccc(Cl)cc1N
InChI:   InChI=1/C12H8Cl3NO/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3275 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: 0.182802  Sterimol/B1: 2.40006  Sterimol/B2: 4.31614  Sterimol/B3: 4.35376
  Sterimol/B4: 5.5312  Sterimol/L: 14.112 
 
 Surface and Volume Properties
  Accessible surface: 465.426  Positive charged surface: 163.929  Negative charged surface: 301.497  Volume: 234.625
  Hydrophobic surface: 417.934  Hydrophilic surface: 47.492
 
 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.