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


PUBCHEM-ZINC05795788

MMsINC code: MMs03389777

Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)C(=O)NCCC(C)C)CC
InChI:   InChI=1/C9H17NO3/c1-4-13-9(12)8(11)10-6-5-7(2)3/h7H,4-6H2,1-3H3,(H,10,11)

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)=33.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -2.05791  SlogP: 0.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031105  Sterimol/B1: 2.80149  Sterimol/B2: 3.04837  Sterimol/B3: 3.17987
  Sterimol/B4: 3.68156  Sterimol/L: 15.7884 
 
 Surface and Volume Properties
  Accessible surface: 438.29  Positive charged surface: 311.127  Negative charged surface: 127.164  Volume: 194.875
  Hydrophobic surface: 273.864  Hydrophilic surface: 164.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.