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


PUBCHEM-ZINC06222996

 MMsINC code: MMs03618313
Type: Neutral
Formula: C15H23NO7
SMILES:   OC(C(O)C(O)C(=O)NCCc1ccccc1)C(O)C(O)CO
InChI:   InChI=1/C15H23NO7/c17-8-10(18)11(19)12(20)13(21)14(22)15(23)16-7-6-9-4-2-1-3-5-9/h1-5,10-14,17-22H,6-8H2,(H,16,23)/t10-,11-,12-,13-,14+/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)=114.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.349 g/mol  logS: -0.37724  SlogP: -2.85793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054704  Sterimol/B1: 3.14661  Sterimol/B2: 3.31114  Sterimol/B3: 3.79134
  Sterimol/B4: 5.57537  Sterimol/L: 19.4081 
 
 Surface and Volume Properties
  Accessible surface: 592.284  Positive charged surface: 384.887  Negative charged surface: 207.396  Volume: 302.25
  Hydrophobic surface: 341.917  Hydrophilic surface: 250.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.