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CHEMBRIDGE-ZINC02822618

 MMsINC code: MMs00719386
Type: Neutral
Formula: C16H24BrNO2
SMILES:   Brc1ccccc1OCCCCN1CC(OC(C1)C)C
InChI:   InChI=1/C16H24BrNO2/c1-13-11-18(12-14(2)20-13)9-5-6-10-19-16-8-4-3-7-15(16)17/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.277 g/mol  logS: -3.77298  SlogP: 3.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557567  Sterimol/B1: 2.00611  Sterimol/B2: 4.08768  Sterimol/B3: 5.32297
  Sterimol/B4: 5.44048  Sterimol/L: 16.9056 
 
 Surface and Volume Properties
  Accessible surface: 594.652  Positive charged surface: 381.176  Negative charged surface: 213.477  Volume: 310.5
  Hydrophobic surface: 540.222  Hydrophilic surface: 54.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00719387
CHEMBRIDGE-ZINC02822618