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


NCID-ZINC01576346

 MMsINC code: MMs02234918
Type: Ionized
Formula: C22H26NO4-
SMILES:   O(C(C)(C)c1ccc(cc1)-c1ccccc1)C(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C22H27NO4/c1-5-15(2)19(20(24)25)23-21(26)27-22(3,4)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h6-15,19H,5H2,1-4H3,(H,23,26)(H,24,25)/p-1/t15-,19+/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)=64.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.453 g/mol  logS: -6.19089  SlogP: 3.791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082966  Sterimol/B1: 2.12246  Sterimol/B2: 4.50046  Sterimol/B3: 5.63228
  Sterimol/B4: 6.83328  Sterimol/L: 18.7807 
 
 Surface and Volume Properties
  Accessible surface: 662.619  Positive charged surface: 386.322  Negative charged surface: 271.257  Volume: 377.5
  Hydrophobic surface: 494.555  Hydrophilic surface: 168.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02234917
NCID-ZINC01576346