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


NCID-ZINC03876008

MMsINC code: MMs02381826

Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C(N)CC1CC1=C
InChI:   InChI=1/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/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)=46.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.39947  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163763  Sterimol/B1: 2.20855  Sterimol/B2: 2.43434  Sterimol/B3: 3.93451
  Sterimol/B4: 4.84766  Sterimol/L: 10.4891 
 
 Surface and Volume Properties
  Accessible surface: 346.714  Positive charged surface: 212.965  Negative charged surface: 133.749  Volume: 144.75
  Hydrophobic surface: 161.022  Hydrophilic surface: 185.692
 
 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.