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CHEMBRIDGE-ZINC02880615

 MMsINC code: MMs00733626
Type: Neutral
Formula: C16H26BrNO
SMILES:   Brc1ccc(OCCCCCCN(CC)CC)cc1
InChI:   InChI=1/C16H26BrNO/c1-3-18(4-2)13-7-5-6-8-14-19-16-11-9-15(17)10-12-16/h9-12H,3-8,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.294 g/mol  logS: -3.88504  SlogP: 4.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285195  Sterimol/B1: 2.11243  Sterimol/B2: 2.43782  Sterimol/B3: 4.43026
  Sterimol/B4: 6.33859  Sterimol/L: 19.8478 
 
 Surface and Volume Properties
  Accessible surface: 614.284  Positive charged surface: 395.475  Negative charged surface: 218.809  Volume: 314.125
  Hydrophobic surface: 562.983  Hydrophilic surface: 51.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00733627
CHEMBRIDGE-ZINC02880615