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


PUBCHEM-ZINC04776207

 MMsINC code: MMs03169720
Type: Ionized
Formula: C14H17O7-
SMILES:   O1C2(O)C(OC(OC)C(O)C2[O-])COC1c1ccccc1
InChI:   InChI=1/C14H17O7/c1-18-13-10(15)11(16)14(17)9(20-13)7-19-12(21-14)8-5-3-2-4-6-8/h2-6,9-13,15,17H,7H2,1H3/q-1/t9-,10+,11-,12-,13+,14-/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)=67.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.283 g/mol  logS: -1.508  SlogP: 0.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124882  Sterimol/B1: 2.33391  Sterimol/B2: 3.5402  Sterimol/B3: 4.24841
  Sterimol/B4: 7.04976  Sterimol/L: 14.605 
 
 Surface and Volume Properties
  Accessible surface: 495.206  Positive charged surface: 316.778  Negative charged surface: 178.428  Volume: 258.25
  Hydrophobic surface: 380.895  Hydrophilic surface: 114.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 6
 
 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:  
   
Parent related molecule:


MMs03169719
PUBCHEM-ZINC04776207