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


ACROSORGANICS-ZINC03861308

 MMsINC code: MMs00015832
Type: Tautomer
Formula: C7H10O2
SMILES:   OC=1CCCC=1C(=O)C
InChI:   InChI=1/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h9H,2-4H2,1H3

Download   format file 
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)=15.5973 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: 0.0948326  Sterimol/B1: 2.64881  Sterimol/B2: 2.78765  Sterimol/B3: 2.81497
  Sterimol/B4: 4.73022  Sterimol/L: 9.42433 
 
 Surface and Volume Properties
  Accessible surface: 301.72  Positive charged surface: 190.334  Negative charged surface: 111.386  Volume: 126.125
  Hydrophobic surface: 229.206  Hydrophilic surface: 72.514
 
 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