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


CHEMBRIDGE-ZINC01233817

 MMsINC code: MMs00693179
Type: Neutral
Formula: C16H19NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H19NO5/c18-8-12-13(19)14(20)15(21)16(22-12)17-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-21H,8H2/t12-,13-,14-,15-,16+/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)=118.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.42127  SlogP: 0.0516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226493  Sterimol/B1: 3.09109  Sterimol/B2: 3.56804  Sterimol/B3: 5.88252
  Sterimol/B4: 6.5484  Sterimol/L: 12.9933 
 
 Surface and Volume Properties
  Accessible surface: 511.973  Positive charged surface: 333.858  Negative charged surface: 168.047  Volume: 279.625
  Hydrophobic surface: 343.783  Hydrophilic surface: 168.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.