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


PUBCHEM-ZINC00586910

 MMsINC code: MMs02710955
Type: Neutral
Formula: C9H15NO3
SMILES:   O(C(=O)C1N(CCC1)C(=O)C)CC
InChI:   InChI=1/C9H15NO3/c1-3-13-9(12)8-5-4-6-10(8)7(2)11/h8H,3-6H2,1-2H3/t8-/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)=31.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.95224  SlogP: 0.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779348  Sterimol/B1: 2.92391  Sterimol/B2: 3.2377  Sterimol/B3: 4.41493
  Sterimol/B4: 4.62396  Sterimol/L: 12.258 
 
 Surface and Volume Properties
  Accessible surface: 405.655  Positive charged surface: 291.522  Negative charged surface: 114.133  Volume: 187.375
  Hydrophobic surface: 322.981  Hydrophilic surface: 82.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.