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


NCID-ZINC01725205

 MMsINC code: MMs02349062
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC=O)C(=O)NCC(OC)=O
InChI:   InChI=1/C20H22N2O5/c1-26-19(24)12-21-20(25)18(22-14-23)11-15-7-9-17(10-8-15)27-13-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,21,25)(H,22,23)/t18-/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)=107.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.88778  SlogP: 1.47827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306811  Sterimol/B1: 2.11046  Sterimol/B2: 3.61743  Sterimol/B3: 3.88722
  Sterimol/B4: 8.0483  Sterimol/L: 22.414 
 
 Surface and Volume Properties
  Accessible surface: 666.271  Positive charged surface: 443.273  Negative charged surface: 222.997  Volume: 354.75
  Hydrophobic surface: 513.051  Hydrophilic surface: 153.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.