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


PUBCHEM-ZINC02029544

 MMsINC code: MMs02858635
Type: Neutral
Formula: C12H14O3
SMILES:   O(CC=C)c1c(cc(cc1C)C(O)=O)C
InChI:   InChI=1/C12H14O3/c1-4-5-15-11-8(2)6-10(12(13)14)7-9(11)3/h4,6-7H,1,5H2,2-3H3,(H,13,14)

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)=47.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.22183  SlogP: 2.56644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482499  Sterimol/B1: 2.30593  Sterimol/B2: 2.36099  Sterimol/B3: 3.29744
  Sterimol/B4: 7.14419  Sterimol/L: 14.2619 
 
 Surface and Volume Properties
  Accessible surface: 434.096  Positive charged surface: 257.426  Negative charged surface: 176.67  Volume: 208.375
  Hydrophobic surface: 276.648  Hydrophilic surface: 157.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02858636
PUBCHEM-ZINC02029544