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


NCID-ZINC05539180

 MMsINC code: MMs02471142
Type: Neutral
Formula: C10H17NO6
SMILES:   O=C1NC(=O)CC(C1)CC(O)C(O)C(O)CO
InChI:   InChI=1/C10H17NO6/c12-4-7(14)10(17)6(13)1-5-2-8(15)11-9(16)3-5/h5-7,10,12-14,17H,1-4H2,(H,11,15,16)/t6-,7+,10-/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)=52.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.247 g/mol  logS: 0.46896  SlogP: -2.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891715  Sterimol/B1: 2.5345  Sterimol/B2: 3.01042  Sterimol/B3: 4.01287
  Sterimol/B4: 5.56602  Sterimol/L: 14.6364 
 
 Surface and Volume Properties
  Accessible surface: 442.378  Positive charged surface: 292.612  Negative charged surface: 149.766  Volume: 217.375
  Hydrophobic surface: 164.348  Hydrophilic surface: 278.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.