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CHEMBRIDGE-ZINC05006076

 MMsINC code: MMs00825185
Type: Neutral
Formula: C16H18BrNO2
SMILES:   Brc1ccccc1CNCc1ccc(OC)cc1OC
InChI:   InChI=1/C16H18BrNO2/c1-19-14-8-7-13(16(9-14)20-2)11-18-10-12-5-3-4-6-15(12)17/h3-9,18H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.229 g/mol  logS: -4.08443  SlogP: 4.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102785  Sterimol/B1: 2.48614  Sterimol/B2: 2.54658  Sterimol/B3: 5.01403
  Sterimol/B4: 7.00977  Sterimol/L: 15.8355 
 
 Surface and Volume Properties
  Accessible surface: 547.252  Positive charged surface: 352.343  Negative charged surface: 194.909  Volume: 295.5
  Hydrophobic surface: 514.638  Hydrophilic surface: 32.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00825186
CHEMBRIDGE-ZINC05006076