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PUBCHEM-ZINC06032292

 MMsINC code: MMs03505002
Type: Ionized
Formula: C15H22NO+
SMILES:   Oc1cc2c(CCC3C[NH+](CCC23C)C)cc1
InChI:   InChI=1/C15H21NO/c1-15-7-8-16(2)10-12(15)5-3-11-4-6-13(17)9-14(11)15/h4,6,9,12,17H,3,5,7-8,10H2,1-2H3/p+1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.347 g/mol  logS: -2.44727  SlogP: 1.13067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142944  Sterimol/B1: 2.35704  Sterimol/B2: 2.64404  Sterimol/B3: 4.85425
  Sterimol/B4: 6.08361  Sterimol/L: 12.9878 
 
 Surface and Volume Properties
  Accessible surface: 441.09  Positive charged surface: 347.53  Negative charged surface: 93.5608  Volume: 249.5
  Hydrophobic surface: 338.573  Hydrophilic surface: 102.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03505001
PUBCHEM-ZINC06032292