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PUBCHEM-ZINC06095972

 MMsINC code: MMs03542059
Type: Ionized
Formula: C17H26NO+
SMILES:   OC1CCC([NH+]2CCCCC2)(CC1)c1ccccc1
InChI:   InChI=1/C17H25NO/c19-16-9-11-17(12-10-16,15-7-3-1-4-8-15)18-13-5-2-6-14-18/h1,3-4,7-8,16,19H,2,5-6,9-14H2/p+1/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.401 g/mol  logS: -2.73947  SlogP: 2.1971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261035  Sterimol/B1: 2.99549  Sterimol/B2: 3.63252  Sterimol/B3: 3.73157
  Sterimol/B4: 8.51134  Sterimol/L: 12.6092 
 
 Surface and Volume Properties
  Accessible surface: 486.673  Positive charged surface: 357.905  Negative charged surface: 128.768  Volume: 286.5
  Hydrophobic surface: 434.209  Hydrophilic surface: 52.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03542058
PUBCHEM-ZINC06095972