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ENAMINE-ZINC03306802

 MMsINC code: MMs01361601
Type: Ionized
Formula: C14H19BrNO+
SMILES:   Brc1cc(ccc1)C(=O)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C14H18BrNO/c1-11-5-7-16(8-6-11)10-14(17)12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.216 g/mol  logS: -3.92305  SlogP: 1.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573632  Sterimol/B1: 3.19986  Sterimol/B2: 3.27172  Sterimol/B3: 3.28814
  Sterimol/B4: 5.30097  Sterimol/L: 15.5886 
 
 Surface and Volume Properties
  Accessible surface: 501.899  Positive charged surface: 301.587  Negative charged surface: 200.312  Volume: 265
  Hydrophobic surface: 441.088  Hydrophilic surface: 60.811
 
 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:


MMs01361600
ENAMINE-ZINC03306802