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


NCID-ZINC05438559

 MMsINC code: MMs02462503
Type: Neutral
Formula: C11H19NO3
SMILES:   OC1CCN2C(CCCC2)C1C(OC)=O
InChI:   InChI=1/C11H19NO3/c1-15-11(14)10-8-4-2-3-6-12(8)7-5-9(10)13/h8-10,13H,2-7H2,1H3/t8-,9+,10-/m1/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)=18.1655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.277 g/mol  logS: -0.5553  SlogP: 0.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117784  Sterimol/B1: 3.03645  Sterimol/B2: 3.18531  Sterimol/B3: 3.50093
  Sterimol/B4: 6.28243  Sterimol/L: 12.3049 
 
 Surface and Volume Properties
  Accessible surface: 420.014  Positive charged surface: 357.576  Negative charged surface: 62.4376  Volume: 211.25
  Hydrophobic surface: 356.118  Hydrophilic surface: 63.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02462504
NCID-ZINC05438559