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


PUBCHEM-ZINC05632187

 MMsINC code: MMs03329908
Type: Ionized
Formula: C11H17O3-
SMILES:   O=C(C)C1CC(CCC(=O)[O-])C1(C)C
InChI:   InChI=1/C11H18O3/c1-7(12)9-6-8(11(9,2)3)4-5-10(13)14/h8-9H,4-6H2,1-3H3,(H,13,14)/p-1/t8-,9+/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)=24.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -1.99831  SlogP: 0.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158533  Sterimol/B1: 2.72836  Sterimol/B2: 3.29853  Sterimol/B3: 3.6795
  Sterimol/B4: 5.12886  Sterimol/L: 13.1136 
 
 Surface and Volume Properties
  Accessible surface: 414.187  Positive charged surface: 209.764  Negative charged surface: 153.928  Volume: 206.25
  Hydrophobic surface: 255.914  Hydrophilic surface: 158.273
 
 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:


MMs03329907
PUBCHEM-ZINC05632187