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


PUBCHEM-ZINC02540010

 MMsINC code: MMs02896506
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C1NC2C(C1)CCC2
InChI:   InChI=1/C8H13NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/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)=34.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.53441  SlogP: 0.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171639  Sterimol/B1: 2.79372  Sterimol/B2: 3.53515  Sterimol/B3: 3.61317
  Sterimol/B4: 3.62223  Sterimol/L: 10.8324 
 
 Surface and Volume Properties
  Accessible surface: 343.907  Positive charged surface: 257.314  Negative charged surface: 86.5923  Volume: 153.5
  Hydrophobic surface: 225.912  Hydrophilic surface: 117.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.