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


ALFAAESAR-ZINC03956717

 MMsINC code: MMs00024455
Type: Neutral
Formula: C12H15NO8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10-,11-,12-/m1/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)=109.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.251 g/mol  logS: -1.58754  SlogP: -1.2265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951544  Sterimol/B1: 2.5953  Sterimol/B2: 3.86868  Sterimol/B3: 4.36953
  Sterimol/B4: 6.43725  Sterimol/L: 13.8989 
 
 Surface and Volume Properties
  Accessible surface: 492.814  Positive charged surface: 298.579  Negative charged surface: 194.236  Volume: 248.375
  Hydrophobic surface: 238.313  Hydrophilic surface: 254.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.