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


CHEMBRIDGE-ZINC01203554

 MMsINC code: MMs00687219
Type: Neutral
Formula: C13H19NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc(cc1)C
InChI:   InChI=1/C13H19NO5/c1-7-2-4-8(5-3-7)14-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9-,10-,11-,12-,13-/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)=91.8391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.297 g/mol  logS: -1.01731  SlogP: -0.79318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106561  Sterimol/B1: 3.04491  Sterimol/B2: 4.38827  Sterimol/B3: 4.74742
  Sterimol/B4: 5.46505  Sterimol/L: 14.4297 
 
 Surface and Volume Properties
  Accessible surface: 498.329  Positive charged surface: 341.095  Negative charged surface: 157.234  Volume: 249
  Hydrophobic surface: 310.779  Hydrophilic surface: 187.55
 
 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.