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


NCID-ZINC01711338

 MMsINC code: MMs02338394
Type: Neutral
Formula: C6H10O3
SMILES:   OC(=O)C(CC(=O)C)C
InChI:   InChI=1/C6H10O3/c1-4(6(8)9)3-5(2)7/h4H,3H2,1-2H3,(H,8,9)/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)=5.51693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: 0.1093  SlogP: 0.6862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0984587  Sterimol/B1: 2.11577  Sterimol/B2: 2.56127  Sterimol/B3: 3.27617
  Sterimol/B4: 5.02768  Sterimol/L: 10.3825 
 
 Surface and Volume Properties
  Accessible surface: 311.849  Positive charged surface: 198.146  Negative charged surface: 113.703  Volume: 126.625
  Hydrophobic surface: 172.375  Hydrophilic surface: 139.474
 
 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


MMs02338395
NCID-ZINC01711338