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CHEMBRIDGE-ZINC03106082

 MMsINC code: MMs00752360
Type: Ionized
Formula: C13H19BrNO+
SMILES:   Brc1ccccc1OCCC[NH+]1CCCC1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.205 g/mol  logS: -3.1533  SlogP: 1.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386123  Sterimol/B1: 2.48761  Sterimol/B2: 2.95475  Sterimol/B3: 3.48507
  Sterimol/B4: 6.50229  Sterimol/L: 16.1242 
 
 Surface and Volume Properties
  Accessible surface: 506.454  Positive charged surface: 334.753  Negative charged surface: 171.701  Volume: 255.5
  Hydrophobic surface: 478.491  Hydrophilic surface: 27.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00752359
CHEMBRIDGE-ZINC03106082