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CHEMBRIDGE-ZINC02885644

 MMsINC code: MMs00735730
Type: Neutral
Formula: C16H26BrNO
SMILES:   Brc1ccccc1OCCCCCCN(CC)CC
InChI:   InChI=1/C16H26BrNO/c1-3-18(4-2)13-9-5-6-10-14-19-16-12-8-7-11-15(16)17/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2944 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: 0.0313961  Sterimol/B1: 2.34946  Sterimol/B2: 3.30276  Sterimol/B3: 3.87558
  Sterimol/B4: 7.06156  Sterimol/L: 18.4581 
 
 Surface and Volume Properties
  Accessible surface: 612.11  Positive charged surface: 400.29  Negative charged surface: 211.819  Volume: 313.875
  Hydrophobic surface: 567.023  Hydrophilic surface: 45.087
 
 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


MMs00735731
CHEMBRIDGE-ZINC02885644