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


ENAMINE-ZINC05615680

 MMsINC code: MMs01627968
Type: Neutral
Formula: C10H17NO2
SMILES:   O=C1C=C(NC(CC)CO)CCC1
InChI:   InChI=1/C10H17NO2/c1-2-8(7-12)11-9-4-3-5-10(13)6-9/h6,8,11-12H,2-5,7H2,1H3/t8-/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)=39.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -0.70109  SlogP: 0.9838  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178413  Sterimol/B1: 2.05987  Sterimol/B2: 3.37176  Sterimol/B3: 4.03955
  Sterimol/B4: 5.93412  Sterimol/L: 11.0721 
 
 Surface and Volume Properties
  Accessible surface: 405.592  Positive charged surface: 298.175  Negative charged surface: 107.417  Volume: 191.5
  Hydrophobic surface: 280.771  Hydrophilic surface: 124.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.