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


ENAMINE-ZINC02624422

 MMsINC code: MMs01257669
Type: Neutral
Formula: C17H28NO3+
SMILES:   O(CC(O)C[NH2+]CC=C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C17H27NO3/c1-6-9-18-11-13(19)12-21-16-8-7-14(20-5)10-15(16)17(2,3)4/h6-8,10,13,18-19H,1,9,11-12H2,2-5H3/p+1/t13-/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)=65.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -3.22801  SlogP: 1.4818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516384  Sterimol/B1: 2.54802  Sterimol/B2: 3.5535  Sterimol/B3: 3.75649
  Sterimol/B4: 7.91769  Sterimol/L: 18.4005 
 
 Surface and Volume Properties
  Accessible surface: 597.946  Positive charged surface: 443.871  Negative charged surface: 154.076  Volume: 319.25
  Hydrophobic surface: 438.815  Hydrophilic surface: 159.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs01257670
ENAMINE-ZINC02624422