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


VITASM-ZINC04690092

 MMsINC code: MMs03956982
Type: Neutral
Formula: C8H15NO4
SMILES:   O(CC(=O)N(CC)CC)CC(O)=O
InChI:   InChI=1/C8H15NO4/c1-3-9(4-2)7(10)5-13-6-8(11)12/h3-6H2,1-2H3,(H,11,12)

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)=34.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.45002  SlogP: -0.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675095  Sterimol/B1: 2.42399  Sterimol/B2: 2.57613  Sterimol/B3: 3.27024
  Sterimol/B4: 6.33425  Sterimol/L: 13.2572 
 
 Surface and Volume Properties
  Accessible surface: 406.933  Positive charged surface: 283.175  Negative charged surface: 123.757  Volume: 183.75
  Hydrophobic surface: 225.06  Hydrophilic surface: 181.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03956983
VITASM-ZINC04690092