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


NCID-ZINC04692606

 MMsINC code: MMs02394093
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(O)C(O)C)C(O)C(=O)N
InChI:   InChI=1/C6H13NO5/c1-2(8)3(9)4(10)5(11)6(7)12/h2-5,8-11H,1H3,(H2,7,12)/t2-,3+,4+,5+/m1/s1

Download   format file 
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)=60.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 0.61385  SlogP: -3.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12088  Sterimol/B1: 2.82068  Sterimol/B2: 3.00112  Sterimol/B3: 3.73448
  Sterimol/B4: 4.02389  Sterimol/L: 11.1904 
 
 Surface and Volume Properties
  Accessible surface: 349.677  Positive charged surface: 230.266  Negative charged surface: 119.411  Volume: 155
  Hydrophobic surface: 103.135  Hydrophilic surface: 246.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.