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


MDPI-ZINC01654199

 MMsINC code: MMs02175893
Type: Neutral
Formula: C14H17NO4
SMILES:   O(C(=O)C(C(OCC)=O)=CNc1ccccc1)CC
InChI:   InChI=1/C14H17NO4/c1-3-18-13(16)12(14(17)19-4-2)10-15-11-8-6-5-7-9-11/h5-10,15H,3-4H2,1-2H3

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)=53.3664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -2.93426  SlogP: 2.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129438  Sterimol/B1: 2.49372  Sterimol/B2: 2.52611  Sterimol/B3: 2.56045
  Sterimol/B4: 7.26532  Sterimol/L: 15.6244 
 
 Surface and Volume Properties
  Accessible surface: 523.742  Positive charged surface: 332.724  Negative charged surface: 191.018  Volume: 258.375
  Hydrophobic surface: 409.595  Hydrophilic surface: 114.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.