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


PUBCHEM-ZINC05882587

 MMsINC code: MMs03427099
Type: Tautomer
Formula: C15H21NO3
SMILES:   OC=1C(=O)C(C)C(=N)C(=O)C=1C(CCC=C(C)C)C
InChI:   InChI=1/C15H21NO3/c1-8(2)6-5-7-9(3)11-14(18)12(16)10(4)13(17)15(11)19/h6,9-10,16,19H,5,7H2,1-4H3/b16-12+/t9-,10+/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)=67.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.337 g/mol  logS: -4.09903  SlogP: 2.98867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116994  Sterimol/B1: 3.641  Sterimol/B2: 3.7325  Sterimol/B3: 4.73053
  Sterimol/B4: 4.85473  Sterimol/L: 14.8556 
 
 Surface and Volume Properties
  Accessible surface: 513.616  Positive charged surface: 325.461  Negative charged surface: 188.155  Volume: 268.625
  Hydrophobic surface: 310.309  Hydrophilic surface: 203.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs03427098
PUBCHEM-ZINC05882587