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


ACROSORGANICS-ZINC01867147

 MMsINC code: MMs00012184
Type: Neutral
Formula: C5H10O2
SMILES:   O(CCCC)C=O
InChI:   InChI=1/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3

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)=4.43465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.93919  SlogP: 0.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675847  Sterimol/B1: 2.37502  Sterimol/B2: 2.37606  Sterimol/B3: 2.44707
  Sterimol/B4: 2.86341  Sterimol/L: 11.1612 
 
 Surface and Volume Properties
  Accessible surface: 294.07  Positive charged surface: 211.92  Negative charged surface: 82.15  Volume: 112.875
  Hydrophobic surface: 186.705  Hydrophilic surface: 107.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.