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


NCID-ZINC05201837

 MMsINC code: MMs02447714
Type: Ionized
Formula: C12H28NO10+
SMILES:   OC(C(O)C(O)CO)C(O)C[NH2+]CC(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C12H27NO10/c14-3-7(18)11(22)9(20)5(16)1-13-2-6(17)10(21)12(23)8(19)4-15/h5-23H,1-4H2/p+1/t5-,6-,7+,8+,9-,10-,11+,12+/m0/s1

Download   format file 
Drug Similarity  |  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)=75.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.353 g/mol  logS: 2.69231  SlogP: -7.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242929  Sterimol/B1: 2.51333  Sterimol/B2: 2.76947  Sterimol/B3: 3.33704
  Sterimol/B4: 4.30348  Sterimol/L: 21.5244 
 
 Surface and Volume Properties
  Accessible surface: 594.311  Positive charged surface: 460.25  Negative charged surface: 134.06  Volume: 300.625
  Hydrophobic surface: 246.803  Hydrophilic surface: 347.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02447713
NCID-ZINC05201837