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PUBCHEM-ZINC05833150

 MMsINC code: MMs03406585
Type: Ionized
Formula: C15H24NO+
SMILES:   Oc1c2CC([NH+](CCC)CCC)Cc2ccc1
InChI:   InChI=1/C15H23NO/c1-3-8-16(9-4-2)13-10-12-6-5-7-15(17)14(12)11-13/h5-7,13,17H,3-4,8-11H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.17329  SlogP: 1.56424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668836  Sterimol/B1: 2.22511  Sterimol/B2: 2.45003  Sterimol/B3: 3.62821
  Sterimol/B4: 8.2767  Sterimol/L: 13.5719 
 
 Surface and Volume Properties
  Accessible surface: 497.076  Positive charged surface: 360.356  Negative charged surface: 136.721  Volume: 263.625
  Hydrophobic surface: 397.043  Hydrophilic surface: 100.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03406584
PUBCHEM-ZINC05833150