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


PUBCHEM-ZINC06394080

 MMsINC code: MMs03704741
Type: Neutral
Formula: C12H20O3
SMILES:   OC1CCC(CC(O)=O)C1C\C=C\CC
InChI:   InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+/t9-,10+,11-/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)=38.8444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.82147  SlogP: 2.2045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094586  Sterimol/B1: 2.41194  Sterimol/B2: 4.03288  Sterimol/B3: 4.24931
  Sterimol/B4: 5.16819  Sterimol/L: 13.4018 
 
 Surface and Volume Properties
  Accessible surface: 452.657  Positive charged surface: 332.055  Negative charged surface: 120.602  Volume: 220.625
  Hydrophobic surface: 287.368  Hydrophilic surface: 165.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03704742
PUBCHEM-ZINC06394080