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


PUBCHEM-ZINC04521721

 MMsINC code: MMs03127902
Type: Neutral
Formula: C12H15NO7
SMILES:   O1C(C)C(O)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,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)=117.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.252 g/mol  logS: -2.11729  SlogP: -0.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084632  Sterimol/B1: 2.11389  Sterimol/B2: 2.53008  Sterimol/B3: 4.01501
  Sterimol/B4: 6.62064  Sterimol/L: 14.4148 
 
 Surface and Volume Properties
  Accessible surface: 480.387  Positive charged surface: 275.082  Negative charged surface: 205.305  Volume: 240
  Hydrophobic surface: 255.372  Hydrophilic surface: 225.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.