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PUBCHEM-ZINC06069027

 MMsINC code: MMs03521944
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C)c1c(C)c(OC)ccc1CC([NH3+])C
InChI:   InChI=1/C12H19NO2/c1-8(13)7-10-5-6-11(14-3)9(2)12(10)15-4/h5-6,8H,7,13H2,1-4H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.67532  SlogP: 1.18509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128155  Sterimol/B1: 2.46429  Sterimol/B2: 3.20648  Sterimol/B3: 4.28698
  Sterimol/B4: 5.76945  Sterimol/L: 13.3663 
 
 Surface and Volume Properties
  Accessible surface: 449.779  Positive charged surface: 374.996  Negative charged surface: 74.7824  Volume: 229.875
  Hydrophobic surface: 370.357  Hydrophilic surface: 79.422
 
 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:


MMs03521943
PUBCHEM-ZINC06069027