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


ACROSORGANICS-ZINC03861308

 MMsINC code: MMs00015831
Type: Tautomer
Formula: C7H10O2
SMILES:   O=C/1CCC\C\1=C(/O)\C
InChI:   InChI=1/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h8H,2-4H2,1H3/b6-5-

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)=13.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.23319  SlogP: 1.5714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0941215  Sterimol/B1: 2.64377  Sterimol/B2: 2.6623  Sterimol/B3: 2.80886
  Sterimol/B4: 4.79939  Sterimol/L: 9.35616 
 
 Surface and Volume Properties
  Accessible surface: 300.447  Positive charged surface: 188.423  Negative charged surface: 112.024  Volume: 127.875
  Hydrophobic surface: 226.6  Hydrophilic surface: 73.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00015830
ACROSORGANICS-ZINC03861308