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


ACROSORGANICS-ZINC00391202

 MMsINC code: MMs00007282
Type: Neutral
Formula: C5H10O2
SMILES:   OC(=O)C(CC)C
InChI:   InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/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)=1.03589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.5125  SlogP: 1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154078  Sterimol/B1: 2.73111  Sterimol/B2: 3.00919  Sterimol/B3: 3.20844
  Sterimol/B4: 3.69948  Sterimol/L: 9.3729 
 
 Surface and Volume Properties
  Accessible surface: 278.783  Positive charged surface: 186.643  Negative charged surface: 92.1403  Volume: 108.5
  Hydrophobic surface: 145.626  Hydrophilic surface: 133.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00007283
ACROSORGANICS-ZINC00391202