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


PUBCHEM-ZINC03864013

 MMsINC code: MMs03078178
Type: Neutral
Formula: C16H16O9
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C
InChI:   InChI=1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12+,13+,14-,16+/m1/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)=116.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.295 g/mol  logS: -2.71221  SlogP: -0.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656763  Sterimol/B1: 2.51316  Sterimol/B2: 3.71066  Sterimol/B3: 4.54363
  Sterimol/B4: 6.53329  Sterimol/L: 15.1793 
 
 Surface and Volume Properties
  Accessible surface: 553.589  Positive charged surface: 322.614  Negative charged surface: 230.976  Volume: 290.75
  Hydrophobic surface: 271.708  Hydrophilic surface: 281.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03078179
PUBCHEM-ZINC03864013