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


PUBCHEM-ZINC05842934

 MMsINC code: MMs03411796
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1NCCC1CCC
InChI:   InChI=1/C8H15NO2/c1-2-3-6-4-5-9-7(6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)/t6-,7-/m0/s1

Download   format file 
Drug Similarity  |  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)=24.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -1.13791  SlogP: 0.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1367  Sterimol/B1: 2.83876  Sterimol/B2: 3.14191  Sterimol/B3: 4.4114
  Sterimol/B4: 4.78625  Sterimol/L: 10.5539 
 
 Surface and Volume Properties
  Accessible surface: 361.183  Positive charged surface: 270.942  Negative charged surface: 90.2411  Volume: 163.75
  Hydrophobic surface: 223.364  Hydrophilic surface: 137.819
 
 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.