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


NCID-ZINC01759061

 MMsINC code: MMs02366318
Type: Neutral
Formula: C5H13NO
SMILES:   OC(C(N)CC)C
InChI:   InChI=1/C5H13NO/c1-3-5(6)4(2)7/h4-5,7H,3,6H2,1-2H3/t4-,5+/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)=14.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: 0.06445  SlogP: 0.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151249  Sterimol/B1: 2.57575  Sterimol/B2: 3.16579  Sterimol/B3: 3.30131
  Sterimol/B4: 3.77684  Sterimol/L: 9.68493 
 
 Surface and Volume Properties
  Accessible surface: 294.486  Positive charged surface: 224.029  Negative charged surface: 70.4562  Volume: 119.875
  Hydrophobic surface: 164.315  Hydrophilic surface: 130.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02366319
NCID-ZINC01759061