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


VITASM-ZINC04784760

 MMsINC code: MMs03965666
Type: Neutral
Formula: C12H23NO4
SMILES:   O(CC(=O)NCC(CCCC)CC)CC(O)=O
InChI:   InChI=1/C12H23NO4/c1-3-5-6-10(4-2)7-13-11(14)8-17-9-12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/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)=38.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.69322  SlogP: 1.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370404  Sterimol/B1: 2.19206  Sterimol/B2: 2.5707  Sterimol/B3: 3.44734
  Sterimol/B4: 8.63064  Sterimol/L: 17.2064 
 
 Surface and Volume Properties
  Accessible surface: 536.448  Positive charged surface: 391.889  Negative charged surface: 144.559  Volume: 252.375
  Hydrophobic surface: 334.745  Hydrophilic surface: 201.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03965667
VITASM-ZINC04784760