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


CHEMBLOCK-ZINC03623791

 MMsINC code: MMs00538620
Type: Ionized
Formula: C20H22NO4-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1ccc(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C20H23NO4/c1-3-12-25-17-10-8-15(9-11-17)18(13-19(22)23)21-20(24)16-6-4-14(2)5-7-16/h4-11,18H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)/p-1/t18-/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)=46.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.399 g/mol  logS: -4.4904  SlogP: 2.49042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716506  Sterimol/B1: 3.02725  Sterimol/B2: 3.07774  Sterimol/B3: 4.66419
  Sterimol/B4: 9.07343  Sterimol/L: 18.4839 
 
 Surface and Volume Properties
  Accessible surface: 646.231  Positive charged surface: 382.467  Negative charged surface: 263.764  Volume: 340.375
  Hydrophobic surface: 496.663  Hydrophilic surface: 149.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00538619
CHEMBLOCK-ZINC03623791