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


PUBCHEM-ZINC00363597

 MMsINC code: MMs02663192
Type: Ionized
Formula: C20H21O4-
SMILES:   O(C(=O)C(C)c1ccc(cc1)CC(C)C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H22O4/c1-13(2)12-15-4-6-16(7-5-15)14(3)20(23)24-18-10-8-17(9-11-18)19(21)22/h4-11,13-14H,12H2,1-3H3,(H,21,22)/p-1/t14-/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)=71.6072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.384 g/mol  logS: -6.01161  SlogP: 2.95767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618405  Sterimol/B1: 2.97642  Sterimol/B2: 3.15624  Sterimol/B3: 4.36139
  Sterimol/B4: 7.735  Sterimol/L: 18.4145 
 
 Surface and Volume Properties
  Accessible surface: 614.499  Positive charged surface: 352.871  Negative charged surface: 261.627  Volume: 327.875
  Hydrophobic surface: 444.059  Hydrophilic surface: 170.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02663191
PUBCHEM-ZINC00363597