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


NCID-ZINC04726346

 MMsINC code: MMs02398335
Type: Neutral
Formula: C7H15NO7
SMILES:   OC(C(O)C(O)C(=O)N)C(O)C(O)CO
InChI:   InChI=1/C7H15NO7/c8-7(15)6(14)5(13)4(12)3(11)2(10)1-9/h2-6,9-14H,1H2,(H2,8,15)/t2-,3-,4-,5-,6-/m0/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)=94.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.197 g/mol  logS: 1.34614  SlogP: -4.7315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648482  Sterimol/B1: 2.46916  Sterimol/B2: 3.00654  Sterimol/B3: 3.37181
  Sterimol/B4: 4.17801  Sterimol/L: 13.2602 
 
 Surface and Volume Properties
  Accessible surface: 395.721  Positive charged surface: 274.107  Negative charged surface: 121.615  Volume: 187.625
  Hydrophobic surface: 99.8757  Hydrophilic surface: 295.8453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.