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CHEMBRIDGE-ZINC02737386

 MMsINC code: MMs00714425
Type: Ionized
Formula: C16H18BrFNO+
SMILES:   Brc1cc(ccc1OC)C[NH2+]CCc1ccc(F)cc1
InChI:   InChI=1/C16H17BrFNO/c1-20-16-7-4-13(10-15(16)17)11-19-9-8-12-2-5-14(18)6-3-12/h2-7,10,19H,8-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.228 g/mol  logS: -4.36611  SlogP: 3.16927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303709  Sterimol/B1: 2.45639  Sterimol/B2: 3.10599  Sterimol/B3: 3.90939
  Sterimol/B4: 6.05684  Sterimol/L: 18.9076 
 
 Surface and Volume Properties
  Accessible surface: 580.313  Positive charged surface: 341.417  Negative charged surface: 238.896  Volume: 295
  Hydrophobic surface: 546.256  Hydrophilic surface: 34.057
 
 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:


MMs00714424
CHEMBRIDGE-ZINC02737386