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


NCID-ZINC01694490

 MMsINC code: MMs02325679
Type: Neutral
Formula: C9H17NO4
SMILES:   O1C(CO)C(N=C(C)C)C(O)C1OC
InChI:   InChI=1/C9H17NO4/c1-5(2)10-7-6(4-11)14-9(13-3)8(7)12/h6-9,11-12H,4H2,1-3H3/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)=83.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: 0.05885  SlogP: -0.4397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240885  Sterimol/B1: 3.54882  Sterimol/B2: 3.93607  Sterimol/B3: 4.65001
  Sterimol/B4: 5.30869  Sterimol/L: 11.2923 
 
 Surface and Volume Properties
  Accessible surface: 428.066  Positive charged surface: 337.708  Negative charged surface: 90.3572  Volume: 199.125
  Hydrophobic surface: 312.17  Hydrophilic surface: 115.896
 
 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.