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


PUBCHEM-ZINC00204312

 MMsINC code: MMs02639105
Type: Neutral
Formula: C10H15NO3
SMILES:   OC(=O)C1N(C(=O)C=C)C(CCC1)C
InChI:   InChI=1/C10H15NO3/c1-3-9(12)11-7(2)5-4-6-8(11)10(13)14/h3,7-8H,1,4-6H2,2H3,(H,13,14)/t7-,8+/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)=67.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.23055  SlogP: 1.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249744  Sterimol/B1: 2.21319  Sterimol/B2: 2.48637  Sterimol/B3: 4.89552
  Sterimol/B4: 7.07627  Sterimol/L: 10.6816 
 
 Surface and Volume Properties
  Accessible surface: 391.762  Positive charged surface: 244.357  Negative charged surface: 147.405  Volume: 192.125
  Hydrophobic surface: 234.696  Hydrophilic surface: 157.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.