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


PUBCHEM-ZINC04521722

 MMsINC code: MMs03127903
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-/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)=124.576 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: 0.0798056  Sterimol/B1: 2.2235  Sterimol/B2: 2.48344  Sterimol/B3: 4.42915
  Sterimol/B4: 6.45099  Sterimol/L: 14.4952 
 
 Surface and Volume Properties
  Accessible surface: 466.646  Positive charged surface: 265.901  Negative charged surface: 200.745  Volume: 238
  Hydrophobic surface: 232.477  Hydrophilic surface: 234.169
 
 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.