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PUBCHEM-ZINC05965204

 MMsINC code: MMs03465505
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C)c1cc2c(cc1OC)CCC2[NH+](C)C
InChI:   InChI=1/C13H19NO2/c1-14(2)11-6-5-9-7-12(15-3)13(16-4)8-10(9)11/h7-8,11H,5-6H2,1-4H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -1.71834  SlogP: 0.93107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144348  Sterimol/B1: 3.44223  Sterimol/B2: 4.05058  Sterimol/B3: 4.08648
  Sterimol/B4: 6.33249  Sterimol/L: 12.2882 
 
 Surface and Volume Properties
  Accessible surface: 456.036  Positive charged surface: 403.285  Negative charged surface: 52.7511  Volume: 238.375
  Hydrophobic surface: 391.331  Hydrophilic surface: 64.705
 
 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:


MMs03465504
PUBCHEM-ZINC05965204