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


NCID-ZINC01736088

 MMsINC code: MMs02357765
Type: Neutral
Formula: C16H25NO7
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(CCC)C1C(OCC)=O
InChI:   InChI=1/C16H25NO7/c1-5-9-10-11(13(19)22-6-2)12(18)17-16(10,14(20)23-7-3)15(21)24-8-4/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11+/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)=66.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.376 g/mol  logS: -3.30855  SlogP: 0.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161765  Sterimol/B1: 2.35247  Sterimol/B2: 2.36767  Sterimol/B3: 7.06163
  Sterimol/B4: 8.73689  Sterimol/L: 16.1728 
 
 Surface and Volume Properties
  Accessible surface: 581.479  Positive charged surface: 408.521  Negative charged surface: 172.958  Volume: 322.25
  Hydrophobic surface: 372.648  Hydrophilic surface: 208.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.