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


ENAMINE-ZINC06552536

 MMsINC code: MMs01672353
Type: Ionized
Formula: C17H28NO4+
SMILES:   O(CC(O)C[NH2+]C(CC)CO)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C17H27NO4/c1-4-6-13-7-8-16(17(9-13)21-3)22-12-15(20)10-18-14(5-2)11-19/h4,6-9,14-15,18-20H,5,10-12H2,1-3H3/p+1/b6-4+/t14-,15+/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)=65.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.414 g/mol  logS: -2.77918  SlogP: 0.8023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316142  Sterimol/B1: 2.09503  Sterimol/B2: 3.09661  Sterimol/B3: 3.49071
  Sterimol/B4: 8.33492  Sterimol/L: 19.0961 
 
 Surface and Volume Properties
  Accessible surface: 632.016  Positive charged surface: 492.774  Negative charged surface: 139.242  Volume: 326.375
  Hydrophobic surface: 506.889  Hydrophilic surface: 125.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01672352
ENAMINE-ZINC06552536