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CHEMBRIDGE-ZINC02494281

 MMsINC code: MMs00711183
Type: Neutral
Formula: C15H22BrNO
SMILES:   Brc1ccccc1OCCCCCN1CCCC1
InChI:   InChI=1/C15H22BrNO/c16-14-8-2-3-9-15(14)18-13-7-1-4-10-17-11-5-6-12-17/h2-3,8-9H,1,4-7,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.251 g/mol  logS: -3.58123  SlogP: 4.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244079  Sterimol/B1: 2.52263  Sterimol/B2: 2.72504  Sterimol/B3: 3.42022
  Sterimol/B4: 6.64204  Sterimol/L: 18.2052 
 
 Surface and Volume Properties
  Accessible surface: 565.687  Positive charged surface: 373.783  Negative charged surface: 191.904  Volume: 287.5
  Hydrophobic surface: 561.167  Hydrophilic surface: 4.52
 
 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


MMs00711184
CHEMBRIDGE-ZINC02494281