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


PUBCHEM-ZINC00392267

 MMsINC code: MMs02672111
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)CC1CCCCC1C
InChI:   InChI=1/C9H16O2/c1-7-4-2-3-5-8(7)6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8+/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)=14.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.78479  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145974  Sterimol/B1: 2.16246  Sterimol/B2: 2.64766  Sterimol/B3: 3.12579
  Sterimol/B4: 6.73524  Sterimol/L: 10.8956 
 
 Surface and Volume Properties
  Accessible surface: 350.591  Positive charged surface: 257.71  Negative charged surface: 92.8808  Volume: 165.5
  Hydrophobic surface: 240.197  Hydrophilic surface: 110.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02672112
PUBCHEM-ZINC00392267