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CHEMBRIDGE-ZINC02885603

 MMsINC code: MMs00735693
Type: Neutral
Formula: C16H24BrNO2
SMILES:   Brc1ccccc1OCCCCCCN1CCOCC1
InChI:   InChI=1/C16H24BrNO2/c17-15-7-3-4-8-16(15)20-12-6-2-1-5-9-18-10-13-19-14-11-18/h3-4,7-8H,1-2,5-6,9-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.277 g/mol  logS: -3.5221  SlogP: 3.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210488  Sterimol/B1: 2.53332  Sterimol/B2: 2.74693  Sterimol/B3: 3.59361
  Sterimol/B4: 6.69528  Sterimol/L: 19.5256 
 
 Surface and Volume Properties
  Accessible surface: 602.783  Positive charged surface: 416.391  Negative charged surface: 186.392  Volume: 314.625
  Hydrophobic surface: 586.314  Hydrophilic surface: 16.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00735694
CHEMBRIDGE-ZINC02885603