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PUBCHEM-ZINC03106130

 MMsINC code: MMs02994723
Type: Neutral
Formula: C11H14BrClO
SMILES:   Brc1cc(C(CCl)(C)C)c(OC)cc1
InChI:   InChI=1/C11H14BrClO/c1-11(2,7-13)9-6-8(12)4-5-10(9)14-3/h4-6H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.589 g/mol  logS: -3.7295  SlogP: 3.9741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204325  Sterimol/B1: 2.37741  Sterimol/B2: 3.40442  Sterimol/B3: 6.00633
  Sterimol/B4: 7.91038  Sterimol/L: 9.72243 
 
 Surface and Volume Properties
  Accessible surface: 432.663  Positive charged surface: 217.272  Negative charged surface: 215.391  Volume: 229.5
  Hydrophobic surface: 343.643  Hydrophilic surface: 89.02
 
 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.