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CHEMBRIDGE-ZINC04906815

 MMsINC code: MMs00810496
Type: Ionized
Formula: C13H22NO2+
SMILES:   O(C(C)C)c1ccccc1OCC[NH+](C)C
InChI:   InChI=1/C13H21NO2/c1-11(2)16-13-8-6-5-7-12(13)15-10-9-14(3)4/h5-8,11H,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.324 g/mol  logS: -2.01356  SlogP: 0.9971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251966  Sterimol/B1: 2.56952  Sterimol/B2: 2.89085  Sterimol/B3: 4.8081
  Sterimol/B4: 8.02031  Sterimol/L: 11.7713 
 
 Surface and Volume Properties
  Accessible surface: 446.665  Positive charged surface: 344.504  Negative charged surface: 102.161  Volume: 248.375
  Hydrophobic surface: 365.023  Hydrophilic surface: 81.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00810495
CHEMBRIDGE-ZINC04906815