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


PUBCHEM-ZINC06483015

 MMsINC code: MMs03759401
Type: Ionized
Formula: C13H28NO7+
SMILES:   OC1C(O)C(O)C[NH+](CCOCCOCCOC)C1CO
InChI:   InChI=1/C13H27NO7/c1-19-4-5-21-7-6-20-3-2-14-8-11(16)13(18)12(17)10(14)9-15/h10-13,15-18H,2-9H2,1H3/p+1/t10-,11+,12-,13-/m1/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)=95.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.367 g/mol  logS: 0.76936  SlogP: -3.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179241  Sterimol/B1: 3.49766  Sterimol/B2: 4.27274  Sterimol/B3: 4.40223
  Sterimol/B4: 6.51478  Sterimol/L: 14.2281 
 
 Surface and Volume Properties
  Accessible surface: 560.635  Positive charged surface: 496.503  Negative charged surface: 64.1318  Volume: 299.625
  Hydrophobic surface: 393.422  Hydrophilic surface: 167.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03759400
PUBCHEM-ZINC06483015