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CHEMBRIDGE-ZINC00431502

 MMsINC code: MMs00612648
Type: Ionized
Formula: C13H19BrNO+
SMILES:   Brc1ccc(OCC[NH+]2CCCCC2)cc1
InChI:   InChI=1/C13H18BrNO/c14-12-4-6-13(7-5-12)16-11-10-15-8-2-1-3-9-15/h4-7H,1-3,8-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8848 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: 0.118862  Sterimol/B1: 2.86314  Sterimol/B2: 2.93188  Sterimol/B3: 4.83873
  Sterimol/B4: 5.32935  Sterimol/L: 14.9963 
 
 Surface and Volume Properties
  Accessible surface: 487.642  Positive charged surface: 314.201  Negative charged surface: 173.44  Volume: 257.125
  Hydrophobic surface: 466.528  Hydrophilic surface: 21.114
 
 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:


MMs00612647
CHEMBRIDGE-ZINC00431502