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


NCID-ZINC01583551

 MMsINC code: MMs02240404
Type: Neutral
Formula: C15H19NO5
SMILES:   O(C(=O)C(\N=C(/OC)\c1ccccc1)CCC(OC)=O)C
InChI:   InChI=1/C15H19NO5/c1-19-13(17)10-9-12(15(18)21-3)16-14(20-2)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/b16-14-/t12-/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)=95.9995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.319 g/mol  logS: -2.76141  SlogP: 1.5744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134746  Sterimol/B1: 2.37588  Sterimol/B2: 3.90907  Sterimol/B3: 4.43328
  Sterimol/B4: 9.72173  Sterimol/L: 15.1451 
 
 Surface and Volume Properties
  Accessible surface: 560.229  Positive charged surface: 406.611  Negative charged surface: 153.618  Volume: 284.5
  Hydrophobic surface: 484.741  Hydrophilic surface: 75.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.