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


AURORAFEINCHEMIE-ZINC04023286

 MMsINC code: MMs00460817
Type: Neutral
Formula: C17H22N2O7
SMILES:   O1C(COC(=O)C(N)Cc2c3c([nH]c2)cccc3)C(O)C(O)C(O)C1O
InChI:   InChI=1/C17H22N2O7/c18-10(5-8-6-19-11-4-2-1-3-9(8)11)16(23)25-7-12-13(20)14(21)15(22)17(24)26-12/h1-4,6,10,12-15,17,19-22,24H,5,7,18H2/t10-,12-,13-,14+,15+,17-/m0/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)=104.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.37 g/mol  logS: -1.17139  SlogP: -1.61923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448732  Sterimol/B1: 2.74307  Sterimol/B2: 3.47486  Sterimol/B3: 3.58011
  Sterimol/B4: 5.82804  Sterimol/L: 18.9758 
 
 Surface and Volume Properties
  Accessible surface: 625.971  Positive charged surface: 424.788  Negative charged surface: 197.035  Volume: 325.75
  Hydrophobic surface: 326.346  Hydrophilic surface: 299.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.