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


ENAMINE-ZINC07015384

 MMsINC code: MMs01720611
Type: Ionized
Formula: C19H32NO4+
SMILES:   O(CC(O)C[NH2+]CCCOC(C)C)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C19H31NO4/c1-15(2)23-12-4-11-20-13-18(22)14-24-19-9-7-17(8-10-19)6-5-16(3)21/h7-10,15,18,20,22H,4-6,11-14H2,1-3H3/p+1/t18-/m0/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)=47.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -2.22976  SlogP: 1.32637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020773  Sterimol/B1: 2.88041  Sterimol/B2: 3.40977  Sterimol/B3: 3.99862
  Sterimol/B4: 4.20481  Sterimol/L: 25.4999 
 
 Surface and Volume Properties
  Accessible surface: 721.273  Positive charged surface: 534.173  Negative charged surface: 187.1  Volume: 364
  Hydrophobic surface: 572.012  Hydrophilic surface: 149.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01720610
ENAMINE-ZINC07015384