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


ACROSORGANICS-ZINC02555255

 MMsINC code: MMs00014194
Type: Ionized
Formula: C6H15NO5
SMILES:   OC(C([O-])C[NH3+])C(O)C(O)CO
InChI:   InChI=1/C6H14NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8,10-12H,1-2,7H2/q-1/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)=2.60683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.188 g/mol  logS: 1.68367  SlogP: -3.8976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761842  Sterimol/B1: 2.70059  Sterimol/B2: 2.94441  Sterimol/B3: 3.38494
  Sterimol/B4: 4.20301  Sterimol/L: 12.7356 
 
 Surface and Volume Properties
  Accessible surface: 368.215  Positive charged surface: 283.975  Negative charged surface: 84.2398  Volume: 160.875
  Hydrophobic surface: 134.653  Hydrophilic surface: 233.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  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:


MMs00014193
ACROSORGANICS-ZINC02555255