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


MAYBRIDGE-ZINC03137948

 MMsINC code: MMs02161456
Type: Neutral
Formula: C12H17NO6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)Nc1ccccc1
InChI:   InChI=1/C12H17NO6/c14-6-8(15)9(16)10(17)11(18)12(19)13-7-4-2-1-3-5-7/h1-5,8-11,14-18H,6H2,(H,13,19)/t8-,9-,10+,11-/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)=107.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.269 g/mol  logS: -0.57427  SlogP: -1.939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406283  Sterimol/B1: 2.78461  Sterimol/B2: 3.5757  Sterimol/B3: 3.63192
  Sterimol/B4: 4.73198  Sterimol/L: 16.4666 
 
 Surface and Volume Properties
  Accessible surface: 481.56  Positive charged surface: 300.114  Negative charged surface: 181.447  Volume: 243.875
  Hydrophobic surface: 269.664  Hydrophilic surface: 211.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.