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


IBS-ZINC02139833

 MMsINC code: MMs01794648
Type: Ionized
Formula: C21H21N2O5-
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H22N2O5/c24-19(22-13-15-8-10-17(11-9-15)20(25)26)18-7-4-12-23(18)21(27)28-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,24)(H,25,26)/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)=45.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.408 g/mol  logS: -4.22454  SlogP: 2.0003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567061  Sterimol/B1: 3.59018  Sterimol/B2: 3.76259  Sterimol/B3: 3.80671
  Sterimol/B4: 7.07464  Sterimol/L: 20.9307 
 
 Surface and Volume Properties
  Accessible surface: 686.751  Positive charged surface: 404.942  Negative charged surface: 281.809  Volume: 360.75
  Hydrophobic surface: 523.674  Hydrophilic surface: 163.077
 
 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:


MMs01794647
IBS-ZINC02139833