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


NCID-ZINC01596010

 MMsINC code: MMs02250172
Type: Ionized
Formula: C20H20O6-2
SMILES:   O(C)c1c2c(c3c(c1)C(CC(=O)[O-])C(CC3)(C(=O)[O-])C)c(OC)ccc2
InChI:   InChI=1/C20H22O6/c1-20(19(23)24)8-7-11-13(14(20)10-17(21)22)9-16(26-3)12-5-4-6-15(25-2)18(11)12/h4-6,9,14H,7-8,10H2,1-3H3,(H,21,22)(H,23,24)/p-2/t14-,20+/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)=109.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.374 g/mol  logS: -4.32495  SlogP: 0.78297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159323  Sterimol/B1: 2.19936  Sterimol/B2: 4.28566  Sterimol/B3: 6.39952
  Sterimol/B4: 8.33833  Sterimol/L: 13.6331 
 
 Surface and Volume Properties
  Accessible surface: 550.37  Positive charged surface: 335.293  Negative charged surface: 205.541  Volume: 331.375
  Hydrophobic surface: 385.477  Hydrophilic surface: 164.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02250171
NCID-ZINC01596010