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


PUBCHEM-ZINC06234428

 MMsINC code: MMs03627951
Type: Neutral
Formula: C15H21NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(ccc1)C
InChI:   InChI=1/C15H21NO6/c1-8-4-3-5-10(6-8)21-15-12(16-9(2)18)14(20)13(19)11(7-17)22-15/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)/t11-,12-,13+,14-,15-/m0/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)=100.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.334 g/mol  logS: -1.6537  SlogP: -0.68248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971172  Sterimol/B1: 2.59618  Sterimol/B2: 4.22421  Sterimol/B3: 6.1119
  Sterimol/B4: 6.91999  Sterimol/L: 13.8469 
 
 Surface and Volume Properties
  Accessible surface: 550.895  Positive charged surface: 371.615  Negative charged surface: 179.28  Volume: 287.875
  Hydrophobic surface: 381.391  Hydrophilic surface: 169.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.