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CHEMBRIDGE-ZINC04954332

 MMsINC code: MMs00814568
Type: Ionized
Formula: C16H18BrN2O3+
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(cc1)C[NH+]1CCOCC1
InChI:   InChI=1/C16H17BrN2O3/c17-15-6-5-14(22-15)16(20)18-13-3-1-12(2-4-13)11-19-7-9-21-10-8-19/h1-6H,7-11H2,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.235 g/mol  logS: -4.64663  SlogP: 1.9759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603886  Sterimol/B1: 2.75032  Sterimol/B2: 2.80461  Sterimol/B3: 4.9895
  Sterimol/B4: 5.89736  Sterimol/L: 18.2346 
 
 Surface and Volume Properties
  Accessible surface: 586.263  Positive charged surface: 347.775  Negative charged surface: 238.488  Volume: 309.75
  Hydrophobic surface: 502.699  Hydrophilic surface: 83.564
 
 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:


MMs00814567
CHEMBRIDGE-ZINC04954332