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


ENAMINE-ZINC03248999

 MMsINC code: MMs01329507
Type: Neutral
Formula: C20H17NO5
SMILES:   O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NCC(OC)=O
InChI:   InChI=1/C20H17NO5/c1-25-18(23)11-21-17(22)12-26-20(24)19-15-8-4-2-6-13(15)10-14-7-3-5-9-16(14)19/h2-10H,11-12H2,1H3,(H,21,22)

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)=100.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -6.10311  SlogP: 2.439  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336759  Sterimol/B1: 2.78392  Sterimol/B2: 4.36002  Sterimol/B3: 6.03599
  Sterimol/B4: 6.03681  Sterimol/L: 18.3146 
 
 Surface and Volume Properties
  Accessible surface: 627.51  Positive charged surface: 366.659  Negative charged surface: 239.031  Volume: 326
  Hydrophobic surface: 493.918  Hydrophilic surface: 133.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.