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ENAMINE-ZINC03356251

 MMsINC code: MMs01392857
Type: Ionized
Formula: C15H21BrNO+
SMILES:   Brc1ccccc1C(=O)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C15H20BrNO/c1-11-7-12(2)9-17(8-11)10-15(18)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3/p+1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.243 g/mol  logS: -3.81137  SlogP: 2.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969304  Sterimol/B1: 2.15344  Sterimol/B2: 2.28701  Sterimol/B3: 5.24887
  Sterimol/B4: 6.38213  Sterimol/L: 15.0151 
 
 Surface and Volume Properties
  Accessible surface: 506.683  Positive charged surface: 310.509  Negative charged surface: 196.175  Volume: 283.625
  Hydrophobic surface: 435.488  Hydrophilic surface: 71.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01392856
ENAMINE-ZINC03356251