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PUBCHEM-ZINC06091526

 MMsINC code: MMs03537549
Type: Ionized
Formula: C13H15BrNO2+
SMILES:   Brc1cc(O)cc2c1oc(c2)C1CC[NH2+]CC1
InChI:   InChI=1/C13H14BrNO2/c14-11-7-10(16)5-9-6-12(17-13(9)11)8-1-3-15-4-2-8/h5-8,15-16H,1-4H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.172 g/mol  logS: -3.91609  SlogP: 2.3417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875135  Sterimol/B1: 2.95903  Sterimol/B2: 3.64413  Sterimol/B3: 3.64436
  Sterimol/B4: 6.70658  Sterimol/L: 14.1018 
 
 Surface and Volume Properties
  Accessible surface: 474.618  Positive charged surface: 301.226  Negative charged surface: 168.394  Volume: 249.875
  Hydrophobic surface: 371.342  Hydrophilic surface: 103.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03537548
PUBCHEM-ZINC06091526