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


PUBCHEM-ZINC00389025

 MMsINC code: MMs02671261
Type: Neutral
Formula: C17H16N2O5
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)COC(=O)c1ccccc1
InChI:   InChI=1/C17H16N2O5/c1-11-9-19(17(22)18-15(11)20)14-8-7-13(24-14)10-23-16(21)12-5-3-2-4-6-12/h2-9,13-14H,10H2,1H3,(H,18,20,22)/t13-,14-/m1/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)=35.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.324 g/mol  logS: -3.17811  SlogP: 1.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425427  Sterimol/B1: 2.38651  Sterimol/B2: 2.56822  Sterimol/B3: 4.41037
  Sterimol/B4: 7.84595  Sterimol/L: 16.3947 
 
 Surface and Volume Properties
  Accessible surface: 566.001  Positive charged surface: 318.518  Negative charged surface: 247.483  Volume: 296.625
  Hydrophobic surface: 372.535  Hydrophilic surface: 193.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.