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PUBCHEM-ZINC06202176

 MMsINC code: MMs03609736
Type: Ionized
Formula: C16H24NO4+
SMILES:   O1C2OC(OC2C([NH+](Cc2ccccc2)C)C1CO)(C)C
InChI:   InChI=1/C16H23NO4/c1-16(2)20-14-13(12(10-18)19-15(14)21-16)17(3)9-11-7-5-4-6-8-11/h4-8,12-15,18H,9-10H2,1-3H3/p+1/t12-,13+,14+,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.371 g/mol  logS: -2.34611  SlogP: 0.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202529  Sterimol/B1: 2.53473  Sterimol/B2: 2.78095  Sterimol/B3: 5.48865
  Sterimol/B4: 6.75767  Sterimol/L: 14.203 
 
 Surface and Volume Properties
  Accessible surface: 518.003  Positive charged surface: 360.016  Negative charged surface: 157.987  Volume: 294.375
  Hydrophobic surface: 390.223  Hydrophilic surface: 127.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03609735
PUBCHEM-ZINC06202176