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PUBCHEM-ZINC02033740

 MMsINC code: MMs02860166
Type: Ionized
Formula: C15H24NO+
SMILES:   O(C(C[NH+]1CCCCC1)c1ccccc1)CC
InChI:   InChI=1/C15H23NO/c1-2-17-15(14-9-5-3-6-10-14)13-16-11-7-4-8-12-16/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.45594  SlogP: 1.9285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212161  Sterimol/B1: 2.32313  Sterimol/B2: 3.71823  Sterimol/B3: 3.86858
  Sterimol/B4: 8.63437  Sterimol/L: 13.1739 
 
 Surface and Volume Properties
  Accessible surface: 503.747  Positive charged surface: 385.521  Negative charged surface: 118.225  Volume: 264.875
  Hydrophobic surface: 465.012  Hydrophilic surface: 38.735
 
 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:


MMs02860165
PUBCHEM-ZINC02033740