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


PUBCHEM-ZINC05158156

 MMsINC code: MMs03214471
Type: Neutral
Formula: C10H17NO3
SMILES:   OC(=O)CCCCCNC(=O)C(C)=C
InChI:   InChI=1/C10H17NO3/c1-8(2)10(14)11-7-5-3-4-6-9(12)13/h1,3-7H2,2H3,(H,11,14)(H,12,13)

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)=0.779226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.75936  SlogP: 1.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198365  Sterimol/B1: 1.969  Sterimol/B2: 2.375  Sterimol/B3: 2.37553
  Sterimol/B4: 5.22082  Sterimol/L: 16.6889 
 
 Surface and Volume Properties
  Accessible surface: 457.759  Positive charged surface: 303.681  Negative charged surface: 154.078  Volume: 207.125
  Hydrophobic surface: 275.265  Hydrophilic surface: 182.494
 
 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


MMs03214472
PUBCHEM-ZINC05158156