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


PEPTECH-ZINC00057551

 MMsINC code: MMs02616166
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1CC(O)=O
InChI:   InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/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)=17.2455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.14571  SlogP: 1.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106774  Sterimol/B1: 2.55302  Sterimol/B2: 3.26258  Sterimol/B3: 4.18134
  Sterimol/B4: 6.21919  Sterimol/L: 12.5266 
 
 Surface and Volume Properties
  Accessible surface: 459.122  Positive charged surface: 329.722  Negative charged surface: 129.401  Volume: 225.375
  Hydrophobic surface: 300.746  Hydrophilic surface: 158.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02616167
PEPTECH-ZINC00057551