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


PUBCHEM-ZINC04893293

 MMsINC code: MMs03182145
Type: Neutral
Formula: C17H27NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C17H27NO3/c1-11-9-14(15(17(20)21)10-12(11)2)16(19)18-13-7-5-3-4-6-8-13/h13-15H,3-10H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/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)=48.1161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.33757  SlogP: 3.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193616  Sterimol/B1: 2.30688  Sterimol/B2: 2.97682  Sterimol/B3: 5.13116
  Sterimol/B4: 7.76702  Sterimol/L: 13.84 
 
 Surface and Volume Properties
  Accessible surface: 527.135  Positive charged surface: 392.329  Negative charged surface: 134.806  Volume: 299.375
  Hydrophobic surface: 432.93  Hydrophilic surface: 94.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03182146
PUBCHEM-ZINC04893293