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PUBCHEM-ZINC05650446

 MMsINC code: MMs03336728
Type: Ionized
Formula: C12H18NO2+
SMILES:   O1c2c(CC1C[NH2+]CC)cccc2OC
InChI:   InChI=1/C12H17NO2/c1-3-13-8-10-7-9-5-4-6-11(14-2)12(9)15-10/h4-6,10,13H,3,7-8H2,1-2H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.281 g/mol  logS: -1.73927  SlogP: 0.58197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410251  Sterimol/B1: 3.05407  Sterimol/B2: 3.06715  Sterimol/B3: 4.08069
  Sterimol/B4: 6.05449  Sterimol/L: 13.6093 
 
 Surface and Volume Properties
  Accessible surface: 459.667  Positive charged surface: 365.588  Negative charged surface: 94.0786  Volume: 220.375
  Hydrophobic surface: 393.576  Hydrophilic surface: 66.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03336727
PUBCHEM-ZINC05650446