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ENAMINE-ZINC03294993

 MMsINC code: MMs01355344
Type: Ionized
Formula: C15H21BrNO+
SMILES:   Brc1ccccc1C(=O)C[NH+](C)C1CCCCC1
InChI:   InChI=1/C15H20BrNO/c1-17(12-7-3-2-4-8-12)11-15(18)13-9-5-6-10-14(13)16/h5-6,9-10,12H,2-4,7-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.243 g/mol  logS: -4.12482  SlogP: 2.4792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107784  Sterimol/B1: 2.73606  Sterimol/B2: 3.2793  Sterimol/B3: 4.71459
  Sterimol/B4: 6.00427  Sterimol/L: 15.2276 
 
 Surface and Volume Properties
  Accessible surface: 505.087  Positive charged surface: 317.886  Negative charged surface: 187.201  Volume: 286.125
  Hydrophobic surface: 455.962  Hydrophilic surface: 49.125
 
 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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MMs01355343
ENAMINE-ZINC03294993