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PUBCHEM-ZINC02043279

 MMsINC code: MMs02863988
Type: Ionized
Formula: C17H28NO+
SMILES:   OC1(CCCC1)C(C[NH+](CC)CC)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-3-18(4-2)14-16(15-10-6-5-7-11-15)17(19)12-8-9-13-17/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -2.57577  SlogP: 2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330156  Sterimol/B1: 2.24875  Sterimol/B2: 4.48765  Sterimol/B3: 5.04602
  Sterimol/B4: 6.35491  Sterimol/L: 12.8305 
 
 Surface and Volume Properties
  Accessible surface: 512.919  Positive charged surface: 374.655  Negative charged surface: 138.264  Volume: 296.5
  Hydrophobic surface: 451.003  Hydrophilic surface: 61.916
 
 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:


MMs02863987
PUBCHEM-ZINC02043279