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


NCID-ZINC01759863

 MMsINC code: MMs02366701
Type: Neutral
Formula: C5H10O2
SMILES:   O(CC(C=O)C)C
InChI:   InChI=1/C5H10O2/c1-5(3-6)4-7-2/h3,5H,4H2,1-2H3/t5-/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)=11.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.15058  SlogP: 0.4678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136518  Sterimol/B1: 2.17194  Sterimol/B2: 2.62147  Sterimol/B3: 3.04774
  Sterimol/B4: 4.75726  Sterimol/L: 9.36258 
 
 Surface and Volume Properties
  Accessible surface: 292.193  Positive charged surface: 228.164  Negative charged surface: 64.0291  Volume: 111.375
  Hydrophobic surface: 210.915  Hydrophilic surface: 81.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.