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


ACROSORGANICS-ZINC02526822

 MMsINC code: MMs00013936
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1CCC=CC1N
InChI:   InChI=1/C7H11NO2/c8-6-4-2-1-3-5(6)7(9)10/h2,4-6H,1,3,8H2,(H,9,10)/t5-,6+/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)=11.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.08602  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208389  Sterimol/B1: 2.1225  Sterimol/B2: 2.86836  Sterimol/B3: 3.12322
  Sterimol/B4: 5.50998  Sterimol/L: 9.89795 
 
 Surface and Volume Properties
  Accessible surface: 313.924  Positive charged surface: 223.442  Negative charged surface: 90.4815  Volume: 136.125
  Hydrophobic surface: 152.917  Hydrophilic surface: 161.007
 
 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.