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


NCID-ZINC02046312

 MMsINC code: MMs02379831
Type: Neutral
Formula: C11H17NO5
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(C1)C
InChI:   InChI=1/C11H17NO5/c1-4-16-9(14)11(10(15)17-5-2)7(3)6-8(13)12-11/h7H,4-6H2,1-3H3,(H,12,13)/t7-/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)=46.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.259 g/mol  logS: -1.66817  SlogP: 0.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20554  Sterimol/B1: 2.25831  Sterimol/B2: 4.18752  Sterimol/B3: 4.64956
  Sterimol/B4: 7.13346  Sterimol/L: 12.9601 
 
 Surface and Volume Properties
  Accessible surface: 472.108  Positive charged surface: 323.767  Negative charged surface: 148.341  Volume: 227.75
  Hydrophobic surface: 294.754  Hydrophilic surface: 177.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.