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


NCID-ZINC05662560

 MMsINC code: MMs02483541
Type: Ionized
Formula: C12H22NO3+
SMILES:   O1CCC(O)C([NH+](CC=C)CC=C)C1OC
InChI:   InChI=1/C12H21NO3/c1-4-7-13(8-5-2)11-10(14)6-9-16-12(11)15-3/h4-5,10-12,14H,1-2,6-9H2,3H3/p+1/t10-,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)=36.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.312 g/mol  logS: -0.77058  SlogP: -0.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.532817  Sterimol/B1: 2.38098  Sterimol/B2: 3.21324  Sterimol/B3: 6.72289
  Sterimol/B4: 8.02822  Sterimol/L: 12.1818 
 
 Surface and Volume Properties
  Accessible surface: 476.137  Positive charged surface: 365.53  Negative charged surface: 110.607  Volume: 243.375
  Hydrophobic surface: 334.663  Hydrophilic surface: 141.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02483540
NCID-ZINC05662560