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CHEMBRIDGE-ZINC03106082

MMsINC code: MMs00752359

Type: Neutral
Formula: C13H18BrNO
SMILES:   Brc1ccccc1OCCCN1CCCC1
InChI:   InChI=1/C13H18BrNO/c14-12-6-1-2-7-13(12)16-11-5-10-15-8-3-4-9-15/h1-2,6-7H,3-5,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.197 g/mol  logS: -3.17769  SlogP: 3.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333896  Sterimol/B1: 2.51005  Sterimol/B2: 2.70982  Sterimol/B3: 3.41131
  Sterimol/B4: 6.5881  Sterimol/L: 15.7313 
 
 Surface and Volume Properties
  Accessible surface: 505.144  Positive charged surface: 320.296  Negative charged surface: 184.848  Volume: 253.5
  Hydrophobic surface: 500.624  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


MMs00752360
CHEMBRIDGE-ZINC03106082