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


PUBCHEM-ZINC00346138

 MMsINC code: MMs02660337
Type: Ionized
Formula: C11H17O2-
SMILES:   O=C([O-])C=1CCC(CC=1)C(C)(C)C
InChI:   InChI=1/C11H18O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4,9H,5-7H2,1-3H3,(H,12,13)/p-1/t9-/m0/s1

Download   format file 
Drug Similarity  |  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)=27.1427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.255 g/mol  logS: -3.67969  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160156  Sterimol/B1: 2.00359  Sterimol/B2: 3.68269  Sterimol/B3: 3.68734
  Sterimol/B4: 4.71626  Sterimol/L: 11.5963 
 
 Surface and Volume Properties
  Accessible surface: 386.693  Positive charged surface: 247.655  Negative charged surface: 139.037  Volume: 196.625
  Hydrophobic surface: 235.796  Hydrophilic surface: 150.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02660336
PUBCHEM-ZINC00346138