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


NCID-ZINC01640957

 MMsINC code: MMs02283015
Type: Tautomer
Formula: C11H17NO5
SMILES:   O(C(=O)C(NC(=O)\C=C/C(O)=O)C(C)C)CC
InChI:   InChI=1/C11H17NO5/c1-4-17-11(16)10(7(2)3)12-8(13)5-6-9(14)15/h5-7,10H,4H2,1-3H3,(H,12,13)(H,14,15)/b6-5-/t10-/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)=60.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.259 g/mol  logS: -1.7309  SlogP: 0.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939544  Sterimol/B1: 2.98107  Sterimol/B2: 3.06085  Sterimol/B3: 4.12685
  Sterimol/B4: 5.50219  Sterimol/L: 15.106 
 
 Surface and Volume Properties
  Accessible surface: 471.415  Positive charged surface: 309.395  Negative charged surface: 162.02  Volume: 229.5
  Hydrophobic surface: 271.144  Hydrophilic surface: 200.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs02283014
NCID-ZINC01640957