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PUBCHEM-ZINC04773664

 MMsINC code: MMs03169068
Type: Ionized
Formula: C16H23N2O5+
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(c2c1cccc2)CC[NH3+]
InChI:   InChI=1/C16H22N2O5/c17-6-5-9-7-18(11-4-2-1-3-10(9)11)16-15(22)14(21)13(20)12(8-19)23-16/h1-4,7,12-16,19-22H,5-6,8,17H2/p+1/t12-,13+,14+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.369 g/mol  logS: -0.63284  SlogP: -1.50643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219821  Sterimol/B1: 2.94294  Sterimol/B2: 4.17381  Sterimol/B3: 5.14666
  Sterimol/B4: 7.99564  Sterimol/L: 13.1435 
 
 Surface and Volume Properties
  Accessible surface: 543.216  Positive charged surface: 400.893  Negative charged surface: 138.021  Volume: 304
  Hydrophobic surface: 308.185  Hydrophilic surface: 235.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03169067
PUBCHEM-ZINC04773664