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CHEMBRIDGE-ZINC02822070

 MMsINC code: MMs00719031
Type: Neutral
Formula: C16H24BrNO2
SMILES:   Brc1ccc(OCCOCCN2CC(CCC2)C)cc1
InChI:   InChI=1/C16H24BrNO2/c1-14-3-2-8-18(13-14)9-10-19-11-12-20-16-6-4-15(17)5-7-16/h4-7,14H,2-3,8-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.277 g/mol  logS: -3.5221  SlogP: 3.5764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109833  Sterimol/B1: 2.31031  Sterimol/B2: 3.36254  Sterimol/B3: 4.37617
  Sterimol/B4: 7.26493  Sterimol/L: 16.7034 
 
 Surface and Volume Properties
  Accessible surface: 606.807  Positive charged surface: 406.859  Negative charged surface: 199.948  Volume: 310.625
  Hydrophobic surface: 577.046  Hydrophilic surface: 29.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00719032
CHEMBRIDGE-ZINC02822070