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


NCID-ZINC05882373

 MMsINC code: MMs02508907
Type: Ionized
Formula: C6H14NO4+
SMILES:   O1C(CO)C(O)C([NH3+])C1OC
InChI:   InChI=1/C6H13NO4/c1-10-6-4(7)5(9)3(2-8)11-6/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4+,5+,6-/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)=40.5961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 0.83272  SlogP: -2.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194421  Sterimol/B1: 2.56682  Sterimol/B2: 2.96425  Sterimol/B3: 3.41065
  Sterimol/B4: 5.6448  Sterimol/L: 10.0539 
 
 Surface and Volume Properties
  Accessible surface: 346.643  Positive charged surface: 307.325  Negative charged surface: 39.3181  Volume: 152.75
  Hydrophobic surface: 203.826  Hydrophilic surface: 142.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02508906
NCID-ZINC05882373