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AURORAFEINCHEMIE-ZINC04612780

 MMsINC code: MMs00469960
Type: Ionized
Formula: C19H24NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO2/c21-19(17-9-5-2-6-10-17)18(16-7-3-1-4-8-16)15-20-11-13-22-14-12-20/h1-10,18-19,21H,11-15H2/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -3.02481  SlogP: 1.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19226  Sterimol/B1: 2.5563  Sterimol/B2: 3.84709  Sterimol/B3: 4.03854
  Sterimol/B4: 7.90626  Sterimol/L: 14.8367 
 
 Surface and Volume Properties
  Accessible surface: 552.226  Positive charged surface: 400.387  Negative charged surface: 151.839  Volume: 314.375
  Hydrophobic surface: 487.285  Hydrophilic surface: 64.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00469959
AURORAFEINCHEMIE-ZINC04612780