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


PUBCHEM-ZINC05963302

 MMsINC code: MMs03463688
Type: Neutral
Formula: C9H19NO3
SMILES:   O1CC(NC(C)C)C(OC)CC1O
InChI:   InChI=1/C9H19NO3/c1-6(2)10-7-5-13-9(11)4-8(7)12-3/h6-11H,4-5H2,1-3H3/t7-,8-,9+/m0/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)=24.3175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -0.32598  SlogP: 0.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171483  Sterimol/B1: 2.22689  Sterimol/B2: 3.41508  Sterimol/B3: 4.19845
  Sterimol/B4: 5.87619  Sterimol/L: 10.9558 
 
 Surface and Volume Properties
  Accessible surface: 406.588  Positive charged surface: 329.74  Negative charged surface: 76.8474  Volume: 195.625
  Hydrophobic surface: 290.525  Hydrophilic surface: 116.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03463689
PUBCHEM-ZINC05963302