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


PUBCHEM-ZINC05158786

 MMsINC code: MMs03214868
Type: Ionized
Formula: C10H15O3-
SMILES:   O1C(CCC=C(C)C)(C)C1C(=O)[O-]
InChI:   InChI=1/C10H16O3/c1-7(2)5-4-6-10(3)8(13-10)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/p-1/t8-,10-/m0/s1

Download   format file 
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)=24.9096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.227 g/mol  logS: -2.33314  SlogP: 0.6402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0669263  Sterimol/B1: 2.03253  Sterimol/B2: 3.14666  Sterimol/B3: 3.23661
  Sterimol/B4: 4.82726  Sterimol/L: 13.6506 
 
 Surface and Volume Properties
  Accessible surface: 407.764  Positive charged surface: 231.979  Negative charged surface: 175.785  Volume: 191.625
  Hydrophobic surface: 292.621  Hydrophilic surface: 115.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03214867
PUBCHEM-ZINC05158786