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


NCID-ZINC02575021

 MMsINC code: MMs02380359
Type: Neutral
Formula: C8H17NO6
SMILES:   OC(C(NC(=O)C)CO)C(O)C(O)CO
InChI:   InChI=1/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8+/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)=77.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.225 g/mol  logS: 1.24223  SlogP: -3.4416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1259  Sterimol/B1: 2.16456  Sterimol/B2: 3.0726  Sterimol/B3: 3.46712
  Sterimol/B4: 6.79379  Sterimol/L: 12.0003 
 
 Surface and Volume Properties
  Accessible surface: 418.429  Positive charged surface: 305.771  Negative charged surface: 112.658  Volume: 199.125
  Hydrophobic surface: 206.523  Hydrophilic surface: 211.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.