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


IBS-ZINC04085049

 MMsINC code: MMs01879410
Type: Neutral
Formula: C17H14O6
SMILES:   o1c(ccc1\C=C\1/Oc2c(ccc(OC(C(O)=O)C)c2)C/1=O)C
InChI:   InChI=1/C17H14O6/c1-9-3-4-11(21-9)8-15-16(18)13-6-5-12(7-14(13)23-15)22-10(2)17(19)20/h3-8,10H,1-2H3,(H,19,20)/b15-8-/t10-/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)=74.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.293 g/mol  logS: -4.98688  SlogP: 3.05612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0217659  Sterimol/B1: 1.969  Sterimol/B2: 2.90065  Sterimol/B3: 3.25774
  Sterimol/B4: 8.35263  Sterimol/L: 17.2043 
 
 Surface and Volume Properties
  Accessible surface: 562.79  Positive charged surface: 318.536  Negative charged surface: 244.254  Volume: 280.875
  Hydrophobic surface: 392.342  Hydrophilic surface: 170.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01879411
IBS-ZINC04085049