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


ENAMINE-ZINC02560810

 MMsINC code: MMs01251884
Type: Neutral
Formula: C9H15NO2
SMILES:   OC(=O)C1NC2C(C1)CCCC2
InChI:   InChI=1/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/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)=31.1619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -1.04963  SlogP: 0.9917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142351  Sterimol/B1: 3.0441  Sterimol/B2: 3.16923  Sterimol/B3: 3.18473
  Sterimol/B4: 4.75097  Sterimol/L: 11.3924 
 
 Surface and Volume Properties
  Accessible surface: 359.455  Positive charged surface: 271.179  Negative charged surface: 88.2758  Volume: 168.5
  Hydrophobic surface: 241.187  Hydrophilic surface: 118.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.