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


ENAMINE-ZINC06598195

 MMsINC code: MMs01682503
Type: Tautomer
Formula: C9H19NO3
SMILES:   OCC1N(CCCC1)CC(O)CO
InChI:   InChI=1/C9H19NO3/c11-6-8-3-1-2-4-10(8)5-9(13)7-12/h8-9,11-13H,1-7H2/t8-,9-/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)=56.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: 0.36504  SlogP: -0.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134083  Sterimol/B1: 3.03442  Sterimol/B2: 3.38255  Sterimol/B3: 3.50754
  Sterimol/B4: 5.80356  Sterimol/L: 12.1105 
 
 Surface and Volume Properties
  Accessible surface: 398.316  Positive charged surface: 327.624  Negative charged surface: 70.6914  Volume: 192.625
  Hydrophobic surface: 266.516  Hydrophilic surface: 131.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs01682502
ENAMINE-ZINC06598195