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PUBCHEM-ZINC00214376

 MMsINC code: MMs02640458
Type: Ionized
Formula: C14H22NO2+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCCCC1
InChI:   InChI=1/C14H21NO2/c1-16-13-7-6-12(14(10-13)17-2)11-15-8-4-3-5-9-15/h6-7,10H,3-5,8-9,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.08685  SlogP: 1.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117816  Sterimol/B1: 3.57386  Sterimol/B2: 3.69399  Sterimol/B3: 4.39098
  Sterimol/B4: 5.45413  Sterimol/L: 14.5753 
 
 Surface and Volume Properties
  Accessible surface: 481.88  Positive charged surface: 409.766  Negative charged surface: 72.1139  Volume: 254.5
  Hydrophobic surface: 457.325  Hydrophilic surface: 24.555
 
 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:


MMs02640457
PUBCHEM-ZINC00214376