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CHEMBRIDGE-ZINC04750573

 MMsINC code: MMs00783994
Type: Ionized
Formula: C16H17BrClN2O2+
SMILES:   Brc1oc(cc1)C(=O)N1CC[NH+](CC1)Cc1ccccc1Cl
InChI:   InChI=1/C16H16BrClN2O2/c17-15-6-5-14(22-15)16(21)20-9-7-19(8-10-20)11-12-3-1-2-4-13(12)18/h1-6H,7-11H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.681 g/mol  logS: -5.10277  SlogP: 2.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688355  Sterimol/B1: 3.22586  Sterimol/B2: 3.23244  Sterimol/B3: 3.80634
  Sterimol/B4: 5.93977  Sterimol/L: 17.1887 
 
 Surface and Volume Properties
  Accessible surface: 580.498  Positive charged surface: 294.361  Negative charged surface: 286.137  Volume: 315.5
  Hydrophobic surface: 524.909  Hydrophilic surface: 55.589
 
 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:


MMs00783993
CHEMBRIDGE-ZINC04750573