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ENAMINE-ZINC05460532

 MMsINC code: MMs01616096
Type: Neutral
Formula: C19H24BrNO2
SMILES:   BrC12CC3(CC(C1)CC(C3)C2)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C19H24BrNO2/c1-23-16-5-3-2-4-15(16)11-21-17(22)18-7-13-6-14(8-18)10-19(20,9-13)12-18/h2-5,13-14H,6-12H2,1H3,(H,21,22)/t13-,14+,18+,19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.31 g/mol  logS: -4.42921  SlogP: 4.7316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134881  Sterimol/B1: 2.35807  Sterimol/B2: 4.25195  Sterimol/B3: 4.82199
  Sterimol/B4: 7.39631  Sterimol/L: 14.4251 
 
 Surface and Volume Properties
  Accessible surface: 577.017  Positive charged surface: 376.008  Negative charged surface: 201.009  Volume: 329
  Hydrophobic surface: 464.007  Hydrophilic surface: 113.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.