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


NCID-ZINC05082014

 MMsINC code: MMs02437897
Type: Neutral
Formula: C10H17NO5
SMILES:   O1C2OC(OC2C(NC(=O)C)C1CO)(C)C
InChI:   InChI=1/C10H17NO5/c1-5(13)11-7-6(4-12)14-9-8(7)15-10(2,3)16-9/h6-9,12H,4H2,1-3H3,(H,11,13)/t6-,7+,8-,9+/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)=76.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -0.88464  SlogP: -0.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128442  Sterimol/B1: 2.42671  Sterimol/B2: 3.53961  Sterimol/B3: 3.58428
  Sterimol/B4: 6.90427  Sterimol/L: 12.4877 
 
 Surface and Volume Properties
  Accessible surface: 436.966  Positive charged surface: 293.525  Negative charged surface: 143.441  Volume: 211.5
  Hydrophobic surface: 251.104  Hydrophilic surface: 185.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.