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


ENAMINE-ZINC02129409

 MMsINC code: MMs01248097
Type: Neutral
Formula: C20H22N2O7
SMILES:   O1C(C2OC(OC2C1N1C=C(C)C(=O)NC1=O)(C)C)COC(=O)c1ccccc1
InChI:   InChI=1/C20H22N2O7/c1-11-9-22(19(25)21-16(11)23)17-15-14(28-20(2,3)29-15)13(27-17)10-26-18(24)12-7-5-4-6-8-12/h4-9,13-15,17H,10H2,1-3H3,(H,21,23,25)/t13-,14+,15+,17-/m0/s1

Download   format file 
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)=71.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.403 g/mol  logS: -3.81679  SlogP: 1.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127969  Sterimol/B1: 2.3315  Sterimol/B2: 2.59971  Sterimol/B3: 5.69554
  Sterimol/B4: 9.87594  Sterimol/L: 16.1216 
 
 Surface and Volume Properties
  Accessible surface: 663.513  Positive charged surface: 410.698  Negative charged surface: 252.814  Volume: 358.5
  Hydrophobic surface: 468.692  Hydrophilic surface: 194.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.