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


MDPI-ZINC04701668

 MMsINC code: MMs02187636
Type: Neutral
Formula: C11H16O2
SMILES:   OC(=O)\C=C\1/C2CC(CC2)C/1(C)C
InChI:   InChI=1/C11H16O2/c1-11(2)8-4-3-7(5-8)9(11)6-10(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)/b9-6+/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)=57.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -3.63065  SlogP: 2.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357092  Sterimol/B1: 2.23925  Sterimol/B2: 2.86569  Sterimol/B3: 4.57039
  Sterimol/B4: 6.52547  Sterimol/L: 10.5309 
 
 Surface and Volume Properties
  Accessible surface: 369.488  Positive charged surface: 252.173  Negative charged surface: 117.315  Volume: 186.625
  Hydrophobic surface: 246.38  Hydrophilic surface: 123.108
 
 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


MMs02187637
MDPI-ZINC04701668