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


CHEMDIV-ZINC00088648

 MMsINC code: MMs00831832
Type: Ionized
Formula: C18H15O6-
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OC(C(=O)[O-])C)c2C
InChI:   InChI=1/C18H16O6/c1-9-15(23-10(2)17(19)20)7-6-13-12-5-4-11(22-3)8-14(12)18(21)24-16(9)13/h4-8,10H,1-3H3,(H,19,20)/p-1/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)=101.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.312 g/mol  logS: -5.53629  SlogP: 1.72042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253768  Sterimol/B1: 2.48806  Sterimol/B2: 2.68295  Sterimol/B3: 4.57262
  Sterimol/B4: 6.3906  Sterimol/L: 17.5879 
 
 Surface and Volume Properties
  Accessible surface: 553.476  Positive charged surface: 315.706  Negative charged surface: 227.079  Volume: 296
  Hydrophobic surface: 385.425  Hydrophilic surface: 168.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00831831
CHEMDIV-ZINC00088648