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IBS-ZINC02351374

 MMsINC code: MMs01840488
Type: Neutral
Formula: C15H16NO2+
SMILES:   OC(=O)c1cc(-[n+]2c(cc(cc2C)C)C)ccc1
InChI:   InChI=1/C15H15NO2/c1-10-7-11(2)16(12(3)8-10)14-6-4-5-13(9-14)15(17)18/h4-9H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -2.89032  SlogP: 2.58676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115805  Sterimol/B1: 3.32701  Sterimol/B2: 3.90765  Sterimol/B3: 4.13064
  Sterimol/B4: 5.03379  Sterimol/L: 13.9868 
 
 Surface and Volume Properties
  Accessible surface: 471.259  Positive charged surface: 286.562  Negative charged surface: 184.697  Volume: 244.625
  Hydrophobic surface: 364.521  Hydrophilic surface: 106.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01840489
IBS-ZINC02351374