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


PUBCHEM-ZINC06344624

 MMsINC code: MMs03678183
Type: Neutral
Formula: C19H19NO8
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19NO8/c21-15-16(22)19(26-13-8-6-12(7-9-13)20(23)24)27-14-10-25-18(28-17(14)15)11-4-2-1-3-5-11/h1-9,14-19,21-22H,10H2/t14-,15-,16+,17-,18-,19-/m1/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)=132.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.36 g/mol  logS: -4.07537  SlogP: 1.63  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04907  Sterimol/B1: 2.84315  Sterimol/B2: 4.10846  Sterimol/B3: 4.23674
  Sterimol/B4: 6.75539  Sterimol/L: 19.1067 
 
 Surface and Volume Properties
  Accessible surface: 619.594  Positive charged surface: 346.831  Negative charged surface: 272.763  Volume: 333.875
  Hydrophobic surface: 440.142  Hydrophilic surface: 179.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.