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


PUBCHEM-ZINC02563296

 MMsINC code: MMs02901595
Type: Neutral
Formula: C5H13NO
SMILES:   O(CC(N)CC)C
InChI:   InChI=1/C5H13NO/c1-3-5(6)4-7-2/h5H,3-4,6H2,1-2H3/t5-/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)=16.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.04648  SlogP: 0.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991431  Sterimol/B1: 2.66223  Sterimol/B2: 2.94351  Sterimol/B3: 3.13453
  Sterimol/B4: 3.85659  Sterimol/L: 10.6578 
 
 Surface and Volume Properties
  Accessible surface: 307.467  Positive charged surface: 258.716  Negative charged surface: 48.7511  Volume: 120.625
  Hydrophobic surface: 227.318  Hydrophilic surface: 80.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02901596
PUBCHEM-ZINC02563296