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


PUBCHEM-ZINC00057318

 MMsINC code: MMs02630807
Type: Neutral
Formula: C11H16N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9+/m1/s1

Download   format file 
Drug Similarity  |  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)=14.4338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.80813  SlogP: -0.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667326  Sterimol/B1: 2.73715  Sterimol/B2: 3.46395  Sterimol/B3: 3.47681
  Sterimol/B4: 6.54713  Sterimol/L: 12.2946 
 
 Surface and Volume Properties
  Accessible surface: 463.503  Positive charged surface: 319.252  Negative charged surface: 144.251  Volume: 229.25
  Hydrophobic surface: 227.755  Hydrophilic surface: 235.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.