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


VITASM-ZINC04784109

 MMsINC code: MMs03965482
Type: Neutral
Formula: C12H23NO3
SMILES:   OC(=O)CCCC(=O)NC(CCCCC)C
InChI:   InChI=1/C12H23NO3/c1-3-4-5-7-10(2)13-11(14)8-6-9-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1

Download   format file 
Drug Similarity  |  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)=-1.54673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.32 g/mol  logS: -2.12641  SlogP: 2.3263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437198  Sterimol/B1: 2.49911  Sterimol/B2: 2.96502  Sterimol/B3: 3.20403
  Sterimol/B4: 7.56351  Sterimol/L: 16.9419 
 
 Surface and Volume Properties
  Accessible surface: 520.749  Positive charged surface: 382.565  Negative charged surface: 138.184  Volume: 246.75
  Hydrophobic surface: 341.002  Hydrophilic surface: 179.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03965483
VITASM-ZINC04784109