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


NCID-ZINC01759054

 MMsINC code: MMs02366308
Type: Neutral
Formula: C4H11NO
SMILES:   OC(C(N)C)C
InChI:   InChI=1/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/t3-,4+/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)=12.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.26622  SlogP: -0.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198291  Sterimol/B1: 2.7009  Sterimol/B2: 2.83645  Sterimol/B3: 2.94817
  Sterimol/B4: 4.29509  Sterimol/L: 8.41977 
 
 Surface and Volume Properties
  Accessible surface: 268.906  Positive charged surface: 203.279  Negative charged surface: 65.6269  Volume: 101.875
  Hydrophobic surface: 130.57  Hydrophilic surface: 138.336
 
 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


MMs02366309
NCID-ZINC01759054