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


PUBCHEM-ZINC05276180

 MMsINC code: MMs03230332
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)CCCC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C12H21NO3/c1-9-5-3-6-10(2)13(9)11(14)7-4-8-12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)/t9-,10-/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)=38.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.02714  SlogP: 2.0308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952283  Sterimol/B1: 2.288  Sterimol/B2: 2.54716  Sterimol/B3: 4.88217
  Sterimol/B4: 6.5017  Sterimol/L: 14.2312 
 
 Surface and Volume Properties
  Accessible surface: 458.948  Positive charged surface: 332.009  Negative charged surface: 126.94  Volume: 230.25
  Hydrophobic surface: 307.483  Hydrophilic surface: 151.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03230333
PUBCHEM-ZINC05276180