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


MDPI-ZINC04266223

 MMsINC code: MMs02185558
Type: Neutral
Formula: C12H16O3
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(O)=O
InChI:   InChI=1/C12H16O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)/b7-6+/t8-,12+/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)=61.3192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.39475  SlogP: 2.0226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.334216  Sterimol/B1: 2.03453  Sterimol/B2: 3.96749  Sterimol/B3: 4.6031
  Sterimol/B4: 6.04757  Sterimol/L: 11.5998 
 
 Surface and Volume Properties
  Accessible surface: 391.831  Positive charged surface: 240.944  Negative charged surface: 150.887  Volume: 205.125
  Hydrophobic surface: 219.376  Hydrophilic surface: 172.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02185559
MDPI-ZINC04266223