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PUBCHEM-ZINC01843579

 MMsINC code: MMs02822617
Type: Ionized
Formula: C16H19BrNO2+
SMILES:   Brc1cc(C[NH2+]CCc2ccccc2)c(O)c(OC)c1
InChI:   InChI=1/C16H18BrNO2/c1-20-15-10-14(17)9-13(16(15)19)11-18-8-7-12-5-3-2-4-6-12/h2-6,9-10,18-19H,7-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.237 g/mol  logS: -3.70918  SlogP: 2.73577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375347  Sterimol/B1: 2.57202  Sterimol/B2: 3.01395  Sterimol/B3: 3.59814
  Sterimol/B4: 7.62009  Sterimol/L: 17.0586 
 
 Surface and Volume Properties
  Accessible surface: 569.365  Positive charged surface: 352.52  Negative charged surface: 216.844  Volume: 299.875
  Hydrophobic surface: 514.603  Hydrophilic surface: 54.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02822616
PUBCHEM-ZINC01843579