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


PUBCHEM-ZINC04204157

 MMsINC code: MMs03100025
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C(N)C1CCC=CC1
InChI:   InChI=1/C8H13NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6-7H,3-5,9H2,(H,10,11)/t6-,7-/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)=25.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.28779  SlogP: 0.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126675  Sterimol/B1: 2.6958  Sterimol/B2: 2.93434  Sterimol/B3: 3.23459
  Sterimol/B4: 4.91453  Sterimol/L: 10.0455 
 
 Surface and Volume Properties
  Accessible surface: 338.809  Positive charged surface: 240.522  Negative charged surface: 98.2873  Volume: 154.875
  Hydrophobic surface: 172.65  Hydrophilic surface: 166.159
 
 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.