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


PUBCHEM-ZINC06439133

 MMsINC code: MMs03729676
Type: Ionized
Formula: C10H24N2O3+2
SMILES:   O(C(=O)CC(O)C([NH3+])CCCC[NH3+])CC
InChI:   InChI=1/C10H22N2O3/c1-2-15-10(14)7-9(13)8(12)5-3-4-6-11/h8-9,13H,2-7,11-12H2,1H3/p+2/t8-,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)=23.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.313 g/mol  logS: 0.05545  SlogP: -1.6768  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0277916  Sterimol/B1: 2.90789  Sterimol/B2: 2.95713  Sterimol/B3: 3.50861
  Sterimol/B4: 3.80544  Sterimol/L: 18.1529 
 
 Surface and Volume Properties
  Accessible surface: 501.975  Positive charged surface: 428.561  Negative charged surface: 73.4143  Volume: 234.875
  Hydrophobic surface: 281.476  Hydrophilic surface: 220.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03729675
PUBCHEM-ZINC06439133