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


PUBCHEM-ZINC06031269

 MMsINC code: MMs03503817
Type: Ionized
Formula: C11H22NO3+
SMILES:   O1CC([NH+](CC(C(OC)=O)C)C(C1)C)C
InChI:   InChI=1/C11H21NO3/c1-8(11(13)14-4)5-12-9(2)6-15-7-10(12)3/h8-10H,5-7H2,1-4H3/p+1/t8-,9-,10+/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)=48.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.301 g/mol  logS: -0.9018  SlogP: -0.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115891  Sterimol/B1: 2.49529  Sterimol/B2: 3.05621  Sterimol/B3: 3.64349
  Sterimol/B4: 7.10281  Sterimol/L: 12.9375 
 
 Surface and Volume Properties
  Accessible surface: 438.5  Positive charged surface: 348.538  Negative charged surface: 89.9617  Volume: 228.5
  Hydrophobic surface: 339.937  Hydrophilic surface: 98.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03503816
PUBCHEM-ZINC06031269