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


FDA-ZINC03831133

 MMsINC code: MMs01727036
Type: Ionized
Formula: C8H18NO5+
SMILES:   OC1C(O)C(O)C[NH+](CCO)C1CO
InChI:   InChI=1/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/t5-,6-,7+,8+/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)=57.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.234 g/mol  logS: 1.39982  SlogP: -4.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321673  Sterimol/B1: 2.35152  Sterimol/B2: 3.03283  Sterimol/B3: 4.01303
  Sterimol/B4: 6.17532  Sterimol/L: 10.3007 
 
 Surface and Volume Properties
  Accessible surface: 380.536  Positive charged surface: 324.356  Negative charged surface: 56.1798  Volume: 188.625
  Hydrophobic surface: 195.641  Hydrophilic surface: 184.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01727035
FDA-ZINC03831133