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


NCID-ZINC01730122

 MMsINC code: MMs02353146
Type: Neutral
Formula: C5H9NO
SMILES:   O=C(N)C1CC1C
InChI:   InChI=1/C5H9NO/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H2,6,7)/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)=16.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.69318  SlogP: 0.1277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180039  Sterimol/B1: 2.33199  Sterimol/B2: 2.64133  Sterimol/B3: 3.1873
  Sterimol/B4: 4.81507  Sterimol/L: 8.74964 
 
 Surface and Volume Properties
  Accessible surface: 274.986  Positive charged surface: 192.325  Negative charged surface: 82.6615  Volume: 105.875
  Hydrophobic surface: 159.189  Hydrophilic surface: 115.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.