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


NCID-ZINC05784386

 MMsINC code: MMs02497571
Type: Ionized
Formula: C12H24NO3+
SMILES:   OC1C2[NH+](CC(O)C2O)CCC1CCCC
InChI:   InChI=1/C12H23NO3/c1-2-3-4-8-5-6-13-7-9(14)12(16)10(13)11(8)15/h8-12,14-16H,2-7H2,1H3/p+1/t8-,9-,10+,11+,12-/m1/s1

Download   format file 
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)=63.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.328 g/mol  logS: -1.30507  SlogP: -1.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645804  Sterimol/B1: 2.87556  Sterimol/B2: 3.2103  Sterimol/B3: 4.14981
  Sterimol/B4: 4.36414  Sterimol/L: 14.7081 
 
 Surface and Volume Properties
  Accessible surface: 456.011  Positive charged surface: 376.761  Negative charged surface: 79.2501  Volume: 237.125
  Hydrophobic surface: 304.089  Hydrophilic surface: 151.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02497570
NCID-ZINC05784386