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


TIMTEC-ZINC03947587

 MMsINC code: MMs03947644
Type: Neutral
Formula: C12H18O3
SMILES:   O=C1CCC(CC(O)=O)C1C\C=C/CC
InChI:   InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/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)=42.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -1.71566  SlogP: 2.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807914  Sterimol/B1: 2.56992  Sterimol/B2: 3.62728  Sterimol/B3: 4.70425
  Sterimol/B4: 5.95925  Sterimol/L: 11.9651 
 
 Surface and Volume Properties
  Accessible surface: 431.528  Positive charged surface: 292.675  Negative charged surface: 138.853  Volume: 215.875
  Hydrophobic surface: 259.88  Hydrophilic surface: 171.648
 
 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


MMs03947645
TIMTEC-ZINC03947587