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


NCID-ZINC04353401

 MMsINC code: MMs02383769
Type: Tautomer
Formula: C6H10O3
SMILES:   O(C/C(/O)=C/C(=O)C)C
InChI:   InChI=1/C6H10O3/c1-5(7)3-6(8)4-9-2/h3,8H,4H2,1-2H3/b6-3-

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)=31.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.25179  SlogP: 0.6637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0519929  Sterimol/B1: 2.51233  Sterimol/B2: 2.65092  Sterimol/B3: 3.00889
  Sterimol/B4: 4.24777  Sterimol/L: 11.3624 
 
 Surface and Volume Properties
  Accessible surface: 331.18  Positive charged surface: 236.442  Negative charged surface: 94.7389  Volume: 129.625
  Hydrophobic surface: 239.803  Hydrophilic surface: 91.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs02383768
NCID-ZINC04353401