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


TYGER-ZINC02580810

 MMsINC code: MMs03950370
Type: Neutral
Formula: C16H29NO4
SMILES:   O(C(C)(C)C)C(=O)NC1(CCCCCCCCC1)C(O)=O
InChI:   InChI=1/C16H29NO4/c1-15(2,3)21-14(20)17-16(13(18)19)11-9-7-5-4-6-8-10-12-16/h4-12H2,1-3H3,(H,17,20)(H,18,19)

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)=173.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.411 g/mol  logS: -4.34942  SlogP: 3.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254607  Sterimol/B1: 3.18087  Sterimol/B2: 3.75749  Sterimol/B3: 5.36093
  Sterimol/B4: 5.9829  Sterimol/L: 12.3892 
 
 Surface and Volume Properties
  Accessible surface: 520.192  Positive charged surface: 362.282  Negative charged surface: 157.91  Volume: 301.75
  Hydrophobic surface: 395.655  Hydrophilic surface: 124.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03950371
TYGER-ZINC02580810