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


NCID-ZINC00399787

 MMsINC code: MMs02216176
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(N)C(CC)C
InChI:   InChI=1/C5H11NO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)/t4-/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)=3.95265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.79522  SlogP: 0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146087  Sterimol/B1: 2.59996  Sterimol/B2: 3.1819  Sterimol/B3: 3.4468
  Sterimol/B4: 3.5189  Sterimol/L: 9.42676 
 
 Surface and Volume Properties
  Accessible surface: 282.61  Positive charged surface: 197.347  Negative charged surface: 85.2635  Volume: 111.375
  Hydrophobic surface: 141.682  Hydrophilic surface: 140.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.