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


ACROSORGANICS-ZINC00388161

 MMsINC code: MMs00006876
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)CC1CCCC1
InChI:   InChI=1/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)

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)=6.07957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.75435  SlogP: 1.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128049  Sterimol/B1: 2.32137  Sterimol/B2: 2.78758  Sterimol/B3: 3.00522
  Sterimol/B4: 4.61781  Sterimol/L: 10.3136 
 
 Surface and Volume Properties
  Accessible surface: 309.625  Positive charged surface: 228.347  Negative charged surface: 81.278  Volume: 133.75
  Hydrophobic surface: 219.986  Hydrophilic surface: 89.639
 
 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:  
   

Ions/Tautomers related molecules


MMs00006877
ACROSORGANICS-ZINC00388161