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


NCID-ZINC05665286

 MMsINC code: MMs02485731
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(COC(=O)C)C(O)C(O)C1N1C=CC(O)=CC1=O
InChI:   InChI=1/C12H15NO7/c1-6(14)19-5-8-10(17)11(18)12(20-8)13-3-2-7(15)4-9(13)16/h2-4,8,10-12,15,17-18H,5H2,1H3/t8-,10-,11-,12+/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)=92.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.252 g/mol  logS: -0.44109  SlogP: -1.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898354  Sterimol/B1: 2.88564  Sterimol/B2: 3.45748  Sterimol/B3: 4.01275
  Sterimol/B4: 6.15366  Sterimol/L: 14.6748 
 
 Surface and Volume Properties
  Accessible surface: 480.312  Positive charged surface: 309.606  Negative charged surface: 170.706  Volume: 241.25
  Hydrophobic surface: 273.708  Hydrophilic surface: 206.604
 
 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.