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PUBCHEM-ZINC04098895

 MMsINC code: MMs03091333
Type: Ionized
Formula: C19H24NO4+
SMILES:   O(C(=O)\C=C\c1ccccc1)C1CC2[NH+](C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/b11-8+/t14-,15+,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -3.21357  SlogP: 0.8502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564236  Sterimol/B1: 2.53724  Sterimol/B2: 4.44723  Sterimol/B3: 5.09074
  Sterimol/B4: 5.83266  Sterimol/L: 17.3653 
 
 Surface and Volume Properties
  Accessible surface: 601.585  Positive charged surface: 427.367  Negative charged surface: 174.219  Volume: 327.125
  Hydrophobic surface: 521.291  Hydrophilic surface: 80.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs03091332
PUBCHEM-ZINC04098895