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


NCID-ZINC05545993

 MMsINC code: MMs02473880
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1C(CO)C(O)CC1n1c2c(cc1)C(=O)NC=C2
InChI:   InChI=1/C12H14N2O4/c15-6-10-9(16)5-11(18-10)14-4-2-7-8(14)1-3-13-12(7)17/h1-4,9-11,15-16H,5-6H2,(H,13,17)/t9-,10-,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)=86.7632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -0.38503  SlogP: -0.0616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677604  Sterimol/B1: 2.69404  Sterimol/B2: 2.91039  Sterimol/B3: 3.94
  Sterimol/B4: 5.83063  Sterimol/L: 13.0776 
 
 Surface and Volume Properties
  Accessible surface: 436.993  Positive charged surface: 277.106  Negative charged surface: 159.887  Volume: 223
  Hydrophobic surface: 238.727  Hydrophilic surface: 198.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.