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


PUBCHEM-ZINC05997243

 MMsINC code: MMs03481236
Type: Neutral
Formula: C9H13NO3
SMILES:   O(C(=O)C1N(CCC1)C(=O)C=C)C
InChI:   InChI=1/C9H13NO3/c1-3-8(11)10-6-4-5-7(10)9(12)13-2/h3,7H,1,4-6H2,2H3/t7-/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)=37.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.1139  SlogP: 0.3364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944766  Sterimol/B1: 2.844  Sterimol/B2: 2.86143  Sterimol/B3: 3.41896
  Sterimol/B4: 6.5415  Sterimol/L: 12.0806 
 
 Surface and Volume Properties
  Accessible surface: 396.338  Positive charged surface: 277.183  Negative charged surface: 119.156  Volume: 179
  Hydrophobic surface: 300.983  Hydrophilic surface: 95.355
 
 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.