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


PUBCHEM-ZINC05326113

 MMsINC code: MMs03240352
Type: Ionized
Formula: C22H23O4-
SMILES:   O(C(=O)C1C(C(=O)[O-])C(CCC1c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C22H24O4/c1-2-26-22(25)20-18(16-11-7-4-8-12-16)14-13-17(19(20)21(23)24)15-9-5-3-6-10-15/h3-12,17-20H,2,13-14H2,1H3,(H,23,24)/p-1/t17-,18-,19+,20-/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)=58.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.422 g/mol  logS: -4.68231  SlogP: 2.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140151  Sterimol/B1: 2.38888  Sterimol/B2: 3.68343  Sterimol/B3: 4.64557
  Sterimol/B4: 9.5988  Sterimol/L: 16.4095 
 
 Surface and Volume Properties
  Accessible surface: 610.251  Positive charged surface: 369  Negative charged surface: 241.251  Volume: 353.125
  Hydrophobic surface: 516.905  Hydrophilic surface: 93.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03240351
PUBCHEM-ZINC05326113