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PUBCHEM-ZINC05764788

 MMsINC code: MMs03378307
Type: Neutral
Formula: C20H26NO4+
SMILES:   O(C(=O)c1ccccc1)C1CC2[N+](C(CC2)C1C(OC)=O)(CC=C)C
InChI:   InChI=1/C20H26NO4/c1-4-12-21(2)15-10-11-16(21)18(20(23)24-3)17(13-15)25-19(22)14-8-6-5-7-9-14/h4-9,15-18H,1,10-13H2,2-3H3/q+1/t15-,16+,17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.431 g/mol  logS: -3.09799  SlogP: 2.5685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100625  Sterimol/B1: 3.55376  Sterimol/B2: 4.41919  Sterimol/B3: 5.0065
  Sterimol/B4: 5.6972  Sterimol/L: 16.6697 
 
 Surface and Volume Properties
  Accessible surface: 583.638  Positive charged surface: 389.493  Negative charged surface: 194.145  Volume: 332.875
  Hydrophobic surface: 486.244  Hydrophilic surface: 97.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.