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CHEMBRIDGE-ZINC03001737

 MMsINC code: MMs00750166
Type: Neutral
Formula: C14H22BrNO
SMILES:   Brc1cc(C)c(OCCCNCCCC)cc1
InChI:   InChI=1/C14H22BrNO/c1-3-4-8-16-9-5-10-17-14-7-6-13(15)11-12(14)2/h6-7,11,16H,3-5,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.24 g/mol  logS: -3.69903  SlogP: 3.91612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153302  Sterimol/B1: 2.41095  Sterimol/B2: 2.51633  Sterimol/B3: 3.95289
  Sterimol/B4: 4.83695  Sterimol/L: 19.7852 
 
 Surface and Volume Properties
  Accessible surface: 572.637  Positive charged surface: 367.079  Negative charged surface: 205.558  Volume: 281.375
  Hydrophobic surface: 529.183  Hydrophilic surface: 43.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00750167
CHEMBRIDGE-ZINC03001737