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


NCID-ZINC01582333

 MMsINC code: MMs02239432
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C(N)C1CCC=C1
InChI:   InChI=1/C7H11NO2/c8-6(7(9)10)5-3-1-2-4-5/h1,3,5-6H,2,4,8H2,(H,9,10)/t5-,6+/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)=37.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.08602  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262266  Sterimol/B1: 2.79276  Sterimol/B2: 3.29274  Sterimol/B3: 3.57673
  Sterimol/B4: 3.92784  Sterimol/L: 9.82763 
 
 Surface and Volume Properties
  Accessible surface: 316.417  Positive charged surface: 210.042  Negative charged surface: 106.374  Volume: 138.625
  Hydrophobic surface: 155.094  Hydrophilic surface: 161.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.