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


IBS-ZINC02108296

 MMsINC code: MMs01786966
Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CCC(=O)NC(C(=O)[O-])c2ccccc2)C1=O
InChI:   InChI=1/C22H21NO6/c1-13-16-9-8-15(28-2)12-18(16)29-22(27)17(13)10-11-19(24)23-20(21(25)26)14-6-4-3-5-7-14/h3-9,12,20H,10-11H2,1-2H3,(H,23,24)(H,25,26)/p-1/t20-/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)=91.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -5.12197  SlogP: 1.8708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501646  Sterimol/B1: 2.73602  Sterimol/B2: 2.89174  Sterimol/B3: 4.98697
  Sterimol/B4: 6.6929  Sterimol/L: 19.969 
 
 Surface and Volume Properties
  Accessible surface: 673.539  Positive charged surface: 389.526  Negative charged surface: 284.014  Volume: 366.5
  Hydrophobic surface: 491.802  Hydrophilic surface: 181.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01786965
IBS-ZINC02108296