logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03646006

 MMsINC code: MMs03032821
Type: Ionized
Formula: C18H20NO3+
SMILES:   O(C)c1cc2-c3c(CC4[NH+](CCc(c1)c24)C)ccc(O)c3O
InChI:   InChI=1/C18H19NO3/c1-19-6-5-11-7-12(22-2)9-13-16(11)14(19)8-10-3-4-15(20)18(21)17(10)13/h3-4,7,9,14,20-21H,5-6,8H2,1-2H3/p+1/t14-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=72.4219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.362 g/mol  logS: -3.35254  SlogP: 1.53684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590304  Sterimol/B1: 3.03083  Sterimol/B2: 3.41271  Sterimol/B3: 4.27756
  Sterimol/B4: 8.36039  Sterimol/L: 12.6857 
 
 Surface and Volume Properties
  Accessible surface: 510.524  Positive charged surface: 393.67  Negative charged surface: 108.646  Volume: 290.75
  Hydrophobic surface: 393.065  Hydrophilic surface: 117.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03032820
PUBCHEM-ZINC03646006