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


IFLAB-ZINC02685820

 MMsINC code: MMs01993292
Type: Ionized
Formula: C17H30NO3+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C17H29NO3/c1-12(2)18-10-13(19)11-21-16-8-7-14(20-6)9-15(16)17(3,4)5/h7-9,12-13,18-19H,10-11H2,1-6H3/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)=70.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.431 g/mol  logS: -3.3862  SlogP: 1.7042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522145  Sterimol/B1: 2.70867  Sterimol/B2: 4.56446  Sterimol/B3: 5.00459
  Sterimol/B4: 5.58769  Sterimol/L: 17.6046 
 
 Surface and Volume Properties
  Accessible surface: 592.803  Positive charged surface: 452.273  Negative charged surface: 140.53  Volume: 324.875
  Hydrophobic surface: 456.004  Hydrophilic surface: 136.799
 
 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:  
   
Parent related molecule:


MMs01993291
IFLAB-ZINC02685820