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NCID-ZINC01669279

 MMsINC code: MMs02305411
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C)c1cc(ccc1OC)CC([NH3+])CC
InChI:   InChI=1/C12H19NO2/c1-4-10(13)7-9-5-6-11(14-2)12(8-9)15-3/h5-6,8,10H,4,7,13H2,1-3H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.71662  SlogP: 1.26677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081215  Sterimol/B1: 2.8476  Sterimol/B2: 3.52609  Sterimol/B3: 4.02393
  Sterimol/B4: 5.82664  Sterimol/L: 14.4773 
 
 Surface and Volume Properties
  Accessible surface: 467.347  Positive charged surface: 388.665  Negative charged surface: 78.6823  Volume: 229.75
  Hydrophobic surface: 382.765  Hydrophilic surface: 84.582
 
 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:


MMs02305410
NCID-ZINC01669279