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


PUBCHEM-ZINC00371342

 MMsINC code: MMs02665668
Type: Neutral
Formula: C11H17NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NC(C)C
InChI:   InChI=1/C11H17NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-,9-/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)=14.4621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -0.34483  SlogP: 1.178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110907  Sterimol/B1: 2.45792  Sterimol/B2: 4.65552  Sterimol/B3: 4.70383
  Sterimol/B4: 5.20637  Sterimol/L: 12.2448 
 
 Surface and Volume Properties
  Accessible surface: 427.969  Positive charged surface: 293.477  Negative charged surface: 134.492  Volume: 210
  Hydrophobic surface: 254.442  Hydrophilic surface: 173.527
 
 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


MMs02665669
PUBCHEM-ZINC00371342