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


PUBCHEM-ZINC02547699

 MMsINC code: MMs02899006
Type: Neutral
Formula: C10H12O3
SMILES:   OC(C(O)=O)(C)c1ccc(cc1)C
InChI:   InChI=1/C10H12O3/c1-7-3-5-8(6-4-7)10(2,13)9(11)12/h3-6,13H,1-2H3,(H,11,12)/t10-/m1/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)=58.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -1.95287  SlogP: 1.59862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121364  Sterimol/B1: 3.43408  Sterimol/B2: 3.558  Sterimol/B3: 3.56234
  Sterimol/B4: 3.59494  Sterimol/L: 11.3488 
 
 Surface and Volume Properties
  Accessible surface: 374.015  Positive charged surface: 212.499  Negative charged surface: 161.515  Volume: 175.5
  Hydrophobic surface: 241.998  Hydrophilic surface: 132.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02899007
PUBCHEM-ZINC02547699