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PUBCHEM-ZINC04906847

 MMsINC code: MMs03182723
Type: Ionized
Formula: C16H26NO+
SMILES:   O(CC[NH+]1CC(CCC1)C)c1ccc(cc1)CC
InChI:   InChI=1/C16H25NO/c1-3-15-6-8-16(9-7-15)18-12-11-17-10-4-5-14(2)13-17/h6-9,14H,3-5,10-13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.39 g/mol  logS: -3.25382  SlogP: 1.94257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781749  Sterimol/B1: 3.04623  Sterimol/B2: 3.2418  Sterimol/B3: 4.82571
  Sterimol/B4: 4.94239  Sterimol/L: 16.8545 
 
 Surface and Volume Properties
  Accessible surface: 535.417  Positive charged surface: 415.9  Negative charged surface: 119.516  Volume: 283.375
  Hydrophobic surface: 477.515  Hydrophilic surface: 57.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03182722
PUBCHEM-ZINC04906847