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CHEMBRIDGE-ZINC04978475

 MMsINC code: MMs00817179
Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CC[NH+]1CCCCCC1)c1cc(OCC)ccc1
InChI:   InChI=1/C16H25NO2/c1-2-18-15-8-7-9-16(14-15)19-13-12-17-10-5-3-4-6-11-17/h7-9,14H,2-6,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.64227  SlogP: 1.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061793  Sterimol/B1: 2.3597  Sterimol/B2: 3.04149  Sterimol/B3: 3.92735
  Sterimol/B4: 6.91981  Sterimol/L: 16.4127 
 
 Surface and Volume Properties
  Accessible surface: 548.273  Positive charged surface: 431.262  Negative charged surface: 117.012  Volume: 289.375
  Hydrophobic surface: 501.354  Hydrophilic surface: 46.919
 
 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:


MMs00817178
CHEMBRIDGE-ZINC04978475