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


ACROSORGANICS-ZINC02243681

 MMsINC code: MMs00013289
Type: Ionized
Formula: C26H22NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C\C=C\c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C26H23NO4/c28-25(29)24(16-8-11-18-9-2-1-3-10-18)27-26(30)31-17-23-21-14-6-4-12-19(21)20-13-5-7-15-22(20)23/h1-15,23-24H,16-17H2,(H,27,30)(H,28,29)/p-1/b11-8+/t24-/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)=79.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.465 g/mol  logS: -6.81802  SlogP: 3.7471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442957  Sterimol/B1: 2.62798  Sterimol/B2: 3.01088  Sterimol/B3: 3.77908
  Sterimol/B4: 11.1154  Sterimol/L: 16.0433 
 
 Surface and Volume Properties
  Accessible surface: 709.291  Positive charged surface: 377.392  Negative charged surface: 321.326  Volume: 404.75
  Hydrophobic surface: 585.756  Hydrophilic surface: 123.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00013288
ACROSORGANICS-ZINC02243681