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CHEMBRIDGE-ZINC03462026

 MMsINC code: MMs00753445
Type: Ionized
Formula: C13H21BrNO2+
SMILES:   Brc1cc(OCCC[NH2+]CCCOC)ccc1
InChI:   InChI=1/C13H20BrNO2/c1-16-9-3-7-15-8-4-10-17-13-6-2-5-12(14)11-13/h2,5-6,11,15H,3-4,7-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.22 g/mol  logS: -2.81438  SlogP: 1.8179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135334  Sterimol/B1: 2.38004  Sterimol/B2: 2.39362  Sterimol/B3: 3.90341
  Sterimol/B4: 5.24753  Sterimol/L: 19.7424 
 
 Surface and Volume Properties
  Accessible surface: 568.924  Positive charged surface: 391.614  Negative charged surface: 177.311  Volume: 275.125
  Hydrophobic surface: 520.712  Hydrophilic surface: 48.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00753444
CHEMBRIDGE-ZINC03462026