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


NCID-ZINC05541922

 MMsINC code: MMs02472255
Type: Ionized
Formula: C5H12NO4+
SMILES:   O1CC(O)C(O)C([NH3+])C1O
InChI:   InChI=1/C5H11NO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1,6H2/p+1/t2-,3-,4-,5+/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)=23.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.154 g/mol  logS: 1.1779  SlogP: -3.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43532  Sterimol/B1: 2.21996  Sterimol/B2: 3.23979  Sterimol/B3: 3.46788
  Sterimol/B4: 5.53613  Sterimol/L: 8.48229 
 
 Surface and Volume Properties
  Accessible surface: 305.608  Positive charged surface: 255.428  Negative charged surface: 50.1794  Volume: 129
  Hydrophobic surface: 119.958  Hydrophilic surface: 185.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02472254
NCID-ZINC05541922