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CHEMBRIDGE-ZINC03106081

 MMsINC code: MMs00752358
Type: Ionized
Formula: C13H19BrNO2+
SMILES:   Brc1ccc(OCCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C13H18BrNO2/c14-12-2-4-13(5-3-12)17-9-1-6-15-7-10-16-11-8-15/h2-5H,1,6-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.204 g/mol  logS: -2.8924  SlogP: 1.1331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334894  Sterimol/B1: 2.46256  Sterimol/B2: 2.61003  Sterimol/B3: 3.71706
  Sterimol/B4: 4.96337  Sterimol/L: 17.5831 
 
 Surface and Volume Properties
  Accessible surface: 522.782  Positive charged surface: 345.254  Negative charged surface: 177.528  Volume: 263.75
  Hydrophobic surface: 479.356  Hydrophilic surface: 43.426
 
 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:


MMs00752357
CHEMBRIDGE-ZINC03106081