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


NCID-ZINC01702546

 MMsINC code: MMs02331848
Type: Ionized
Formula: C9H18NO3+
SMILES:   O1CC[NH+](CC1)CC(C(OC)=O)C
InChI:   InChI=1/C9H17NO3/c1-8(9(11)12-2)7-10-3-5-13-6-4-10/h8H,3-7H2,1-2H3/p+1/t8-/m1/s1

Download   format file 
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)=36.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: -0.24738  SlogP: -1.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124011  Sterimol/B1: 2.13427  Sterimol/B2: 3.04162  Sterimol/B3: 4.22822
  Sterimol/B4: 5.00927  Sterimol/L: 12.9449 
 
 Surface and Volume Properties
  Accessible surface: 408.364  Positive charged surface: 346.484  Negative charged surface: 61.8804  Volume: 195.625
  Hydrophobic surface: 324.456  Hydrophilic surface: 83.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02331847
NCID-ZINC01702546