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


NCID-ZINC01758492

 MMsINC code: MMs02365968
Type: Neutral
Formula: C5H11NO2
SMILES:   OC(CNCC)C=O
InChI:   InChI=1/C5H11NO2/c1-2-6-3-5(8)4-7/h4-6,8H,2-3H2,1H3/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)=16.6279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.4853  SlogP: -0.8443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105545  Sterimol/B1: 2.90538  Sterimol/B2: 3.08123  Sterimol/B3: 3.16711
  Sterimol/B4: 3.22147  Sterimol/L: 11.1304 
 
 Surface and Volume Properties
  Accessible surface: 313.779  Positive charged surface: 233.579  Negative charged surface: 80.2006  Volume: 122.25
  Hydrophobic surface: 168.636  Hydrophilic surface: 145.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02365969
NCID-ZINC01758492