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PUBCHEM-ZINC02981159

 MMsINC code: MMs02973386
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CCOCC[NH2+]C(C)C)c1ccccc1CC
InChI:   InChI=1/C15H25NO2/c1-4-14-7-5-6-8-15(14)18-12-11-17-10-9-16-13(2)3/h5-8,13,16H,4,9-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.65056  SlogP: 1.61617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241316  Sterimol/B1: 2.37317  Sterimol/B2: 4.16538  Sterimol/B3: 5.66454
  Sterimol/B4: 7.17172  Sterimol/L: 13.0858 
 
 Surface and Volume Properties
  Accessible surface: 540.623  Positive charged surface: 415.58  Negative charged surface: 125.044  Volume: 287.375
  Hydrophobic surface: 464.243  Hydrophilic surface: 76.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02973385
PUBCHEM-ZINC02981159