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


PUBCHEM-ZINC06096344

 MMsINC code: MMs03542448
Type: Neutral
Formula: C10H11NO2
SMILES:   O1CC1C(=O)NCc1ccccc1
InChI:   InChI=1/C10H11NO2/c12-10(9-7-13-9)11-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/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)=21.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.203 g/mol  logS: -1.82249  SlogP: 0.968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115968  Sterimol/B1: 2.53436  Sterimol/B2: 3.28008  Sterimol/B3: 4.06818
  Sterimol/B4: 4.14219  Sterimol/L: 12.5635 
 
 Surface and Volume Properties
  Accessible surface: 398.258  Positive charged surface: 224.607  Negative charged surface: 173.652  Volume: 176.75
  Hydrophobic surface: 317.694  Hydrophilic surface: 80.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.