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


NCID-ZINC01629002

 MMsINC code: MMs02274661
Type: Neutral
Formula: C13H20N2O5
SMILES:   OC1CC(CCC1N1C=C(C)C(=O)NC1=O)(CO)CO
InChI:   InChI=1/C13H20N2O5/c1-8-5-15(12(20)14-11(8)19)9-2-3-13(6-16,7-17)4-10(9)18/h5,9-10,16-18H,2-4,6-7H2,1H3,(H,14,19,20)/t9-,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)=143.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -0.42143  SlogP: -0.6736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208207  Sterimol/B1: 1.99286  Sterimol/B2: 4.06371  Sterimol/B3: 4.08167
  Sterimol/B4: 7.13059  Sterimol/L: 12.5845 
 
 Surface and Volume Properties
  Accessible surface: 455.639  Positive charged surface: 322.418  Negative charged surface: 133.22  Volume: 250.375
  Hydrophobic surface: 217.429  Hydrophilic surface: 238.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.