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PUBCHEM-ZINC02981124

 MMsINC code: MMs02973345
Type: Ionized
Formula: C15H26NO3+
SMILES:   O(CCOCC[NH2+]C(C)(C)C)c1cc(OC)ccc1
InChI:   InChI=1/C15H25NO3/c1-15(2,3)16-8-9-18-10-11-19-14-7-5-6-13(12-14)17-4/h5-7,12,16H,8-11H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.377 g/mol  logS: -2.35246  SlogP: 1.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955522  Sterimol/B1: 2.49475  Sterimol/B2: 2.86877  Sterimol/B3: 4.75435
  Sterimol/B4: 7.53161  Sterimol/L: 14.6605 
 
 Surface and Volume Properties
  Accessible surface: 563.903  Positive charged surface: 444.678  Negative charged surface: 119.225  Volume: 290.125
  Hydrophobic surface: 487.583  Hydrophilic surface: 76.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02973344
PUBCHEM-ZINC02981124