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PUBCHEM-ZINC02019366

 MMsINC code: MMs02854991
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(C(=O)c1ccccc1)CC([NH2+]CC(C)C)(C)C
InChI:   InChI=1/C15H23NO2/c1-12(2)10-16-15(3,4)11-18-14(17)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.89433  SlogP: 1.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457785  Sterimol/B1: 3.28325  Sterimol/B2: 3.33981  Sterimol/B3: 3.91536
  Sterimol/B4: 4.73619  Sterimol/L: 17.2398 
 
 Surface and Volume Properties
  Accessible surface: 531.182  Positive charged surface: 353.322  Negative charged surface: 177.86  Volume: 278.25
  Hydrophobic surface: 413.118  Hydrophilic surface: 118.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02854990
PUBCHEM-ZINC02019366