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


PUBCHEM-ZINC05454723

 MMsINC code: MMs03274052
Type: Neutral
Formula: C17H25NO3
SMILES:   O1C(=O)C(NC(=O)C23CC4CC(C2)CC(C3)C4)CC1(C)C
InChI:   InChI=1/C17H25NO3/c1-16(2)9-13(14(19)21-16)18-15(20)17-6-10-3-11(7-17)5-12(4-10)8-17/h10-13H,3-9H2,1-2H3,(H,18,20)/t10-,11+,12-,13-,17-/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)=67.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -4.57418  SlogP: 2.4131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111235  Sterimol/B1: 3.64091  Sterimol/B2: 3.75058  Sterimol/B3: 4.06359
  Sterimol/B4: 4.24417  Sterimol/L: 14.2801 
 
 Surface and Volume Properties
  Accessible surface: 510.2  Positive charged surface: 358.867  Negative charged surface: 151.333  Volume: 286.75
  Hydrophobic surface: 393.821  Hydrophilic surface: 116.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.