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


PUBCHEM-ZINC05167286

 MMsINC code: MMs03219523
Type: Neutral
Formula: C15H19NO7
SMILES:   O1C(C(O)C(NC(=O)C)C=O)C(O)COC1c1ccc(O)cc1
InChI:   InChI=1/C15H19NO7/c1-8(18)16-11(6-17)13(21)14-12(20)7-22-15(23-14)9-2-4-10(19)5-3-9/h2-6,11-15,19-21H,7H2,1H3,(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)=94.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.317 g/mol  logS: -1.11874  SlogP: -0.6729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12306  Sterimol/B1: 2.59812  Sterimol/B2: 3.9346  Sterimol/B3: 5.30461
  Sterimol/B4: 5.96795  Sterimol/L: 16.6092 
 
 Surface and Volume Properties
  Accessible surface: 553.169  Positive charged surface: 343.013  Negative charged surface: 210.156  Volume: 286.75
  Hydrophobic surface: 329.721  Hydrophilic surface: 223.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.