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


NCID-ZINC06001767

 MMsINC code: MMs02514199
Type: Neutral
Formula: C12H18N2O6
SMILES:   O1C(CO)C(O)CC(N2C=CC(=O)NC2=O)C1OCC
InChI:   InChI=1/C12H18N2O6/c1-2-19-11-7(5-8(16)9(6-15)20-11)14-4-3-10(17)13-12(14)18/h3-4,7-9,11,15-16H,2,5-6H2,1H3,(H,13,17,18)/t7-,8+,9+,11+/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)=56.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.284 g/mol  logS: -0.74581  SlogP: -1.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392788  Sterimol/B1: 3.31093  Sterimol/B2: 4.06469  Sterimol/B3: 4.28379
  Sterimol/B4: 7.18131  Sterimol/L: 11.3477 
 
 Surface and Volume Properties
  Accessible surface: 473.45  Positive charged surface: 343.278  Negative charged surface: 130.172  Volume: 249.875
  Hydrophobic surface: 262.45  Hydrophilic surface: 211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.