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


PUBCHEM-ZINC06795566

 MMsINC code: MMs03863013
Type: Neutral
Formula: C20H22N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(NC(=O)C(C)c1ccccc1)CO
InChI:   InChI=1/C20H22N2O5/c1-13(15-5-3-2-4-6-15)19(24)22-16(11-23)20(25)21-10-14-7-8-17-18(9-14)27-12-26-17/h2-9,13,16,23H,10-12H2,1H3,(H,21,25)(H,22,24)/t13-,16-/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)=88.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.48728  SlogP: 1.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591543  Sterimol/B1: 2.60762  Sterimol/B2: 2.98984  Sterimol/B3: 5.65456
  Sterimol/B4: 6.10839  Sterimol/L: 20.2871 
 
 Surface and Volume Properties
  Accessible surface: 661.463  Positive charged surface: 433.04  Negative charged surface: 228.423  Volume: 348.125
  Hydrophobic surface: 471.491  Hydrophilic surface: 189.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.