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PUBCHEM-ZINC05749236

 MMsINC code: MMs03369865
Type: Ionized
Formula: C12H15N2O2+
SMILES:   O1CCOc2c1cc1c([nH]cc1CC[NH3+])c2
InChI:   InChI=1/C12H14N2O2/c13-2-1-8-7-14-10-6-12-11(5-9(8)10)15-3-4-16-12/h5-7,14H,1-4,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.264 g/mol  logS: -1.62638  SlogP: 0.72347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486447  Sterimol/B1: 2.60216  Sterimol/B2: 3.41457  Sterimol/B3: 3.43283
  Sterimol/B4: 5.6799  Sterimol/L: 13.5293 
 
 Surface and Volume Properties
  Accessible surface: 439.546  Positive charged surface: 347.477  Negative charged surface: 87.0711  Volume: 212.25
  Hydrophobic surface: 290.352  Hydrophilic surface: 149.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03369864
PUBCHEM-ZINC05749236