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PUBCHEM-ZINC06068344

 MMsINC code: MMs03521254
Type: Ionized
Formula: C14H22NO2+
SMILES:   OC1CCCCC1C([NH2+]C)c1cc(O)ccc1
InChI:   InChI=1/C14H21NO2/c1-15-14(10-5-4-6-11(16)9-10)12-7-2-3-8-13(12)17/h4-6,9,12-17H,2-3,7-8H2,1H3/p+1/t12-,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -1.8822  SlogP: 1.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202931  Sterimol/B1: 2.20843  Sterimol/B2: 3.53795  Sterimol/B3: 4.21135
  Sterimol/B4: 7.38386  Sterimol/L: 12.5633 
 
 Surface and Volume Properties
  Accessible surface: 465.552  Positive charged surface: 362.407  Negative charged surface: 103.146  Volume: 248.125
  Hydrophobic surface: 359.731  Hydrophilic surface: 105.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03521253
PUBCHEM-ZINC06068344