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


MDPI-ZINC04701668

 MMsINC code: MMs02187637
Type: Ionized
Formula: C11H15O2-
SMILES:   O=C([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)/p-1/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)=42.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.239 g/mol  logS: -3.8911  SlogP: 1.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462239  Sterimol/B1: 2.13175  Sterimol/B2: 2.83468  Sterimol/B3: 4.69181
  Sterimol/B4: 6.57676  Sterimol/L: 10.4326 
 
 Surface and Volume Properties
  Accessible surface: 366.685  Positive charged surface: 235.429  Negative charged surface: 131.256  Volume: 185.625
  Hydrophobic surface: 242.565  Hydrophilic surface: 124.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02187636
MDPI-ZINC04701668